From owner-chemistry@ccl.net Wed Sep 23 01:34:00 2009 From: "Mehdi Bayat mehdi806 . gmail.com" To: CCL Subject: CCL:G: Question on calculation of Freq Message-Id: <-40331-090923013221-23009-upGBhozGR69XWydT51LP5g^server.ccl.net> X-Original-From: "Mehdi Bayat" Date: Wed, 23 Sep 2009 01:32:17 -0400 Sent to CCL by: "Mehdi Bayat" [mehdi806===gmail.com] Dear Sir/madam Hi I was attempting to run a Freq calulation using B3LYP/extrabasis (6-31G* for C, H and N) and LanL2dz on metal ion herein (Cu2+ ))scf=(maxcyc=999) on dimer metal comlpexes of large schiff base complex(Cu2L2) I divide its RWF file to 12 part as below: %RWF=CU-POLYMER-B3LYP-EXTRA-631-freq-a,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-b, 254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-c,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq- d,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-e,254mw, CU-POLYMER-B3LYP-EXTRA-631-fre q-f,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-g,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-h,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-i,254mw, CU-POLYMER-B3LYP-EXTRA-631 -freq-j,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-k,254mw, CU-POLYMER-B3LYP-EXTRA-631-freq-l,254mw, Default route: MaxDisk=200GB ----------------------------------------------------------- # freq b3lyp/6-31g(d) extrabasis iop(5/13=1) scf=maxcyc=999 But after 1 week I saw that the soft ware(G03) ould not carry out this calculation and I observed this error" Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. There are 312 degrees of freedom in the 1st order CPHF. 312 vectors were produced by pass 0. AX will form 35 AO Fock derivatives at one time. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. 312 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. 309 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. 309 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. 309 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 7. PrismC: NFx= 2048 NFxT= 8 NFxU= 7. 309 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 7. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 7. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 7. Internal consistency error detected in FileIO for unit 1 I= 5 J= 0 IFail= 1. dumping /fiocom/, unit = 1 NFiles = 95 SizExt = 32768 WInBlk = 512 defal = F LstWrd = -1987310080 FType=2 FMxFil=10000 Number 0 0 0 0 0 501 502 503 Base 7991296 69645312 12828160 486532096-1987344060 303104 310784 385536 End 8296960 97658368 15299584 748368736-1987310080 304104 332834 386207 End1 8296960 97658368 15299584 748368736-1987310080 304128 333312 386560 Wr Pntr 7991296 69645312 12828160 746690296 486532096 303104 310784 385536 Rd Pntr 7991296 69645312 12828160 746690296 486532096 303104 310784 385536 Length 305664 28013056 2471424 261836640 33980 1000 22050 671 Number 507 508 511 514 515 516 517 518 Base 386560 1089536 767488 3994624 2347008 1111552 7376384 6140928 End 556562 1089551 813849 4406402 3994120 2346886 7469805 7376262 End1 557056 1090048 814080 4406784 3994624 2347008 7470080 7376384 Wr Pntr 386560 1089536 767488 3994624 2347008 1111552 7376384 6140928 Rd Pntr 386560 1089536 767488 3994624 2347008 1111552 7376384 6140928 Length 170002 15 46361 411778 1647112 1235334 93421 1235334 Number 520 521 522 523 524 526 528 530 Base 1110016 1078272 7472128 7470080 8297984 9120768 9943552 10355712 End 1110021 1078307 7473942 7471894 9120633 9943417 10355330 10767490 End1 1110528 1078784 7474176 7472128 9120768 9943552 10355712 10767872 Wr Pntr 1110016 1078272 7472128 7470080 8297984 9120768 9943552 10355712 Rd Pntr 1110016 1078272 7472128 7470080 9120633 9943417 9943552 10355712 Length 5 35 1814 1814 822649 822649 411778 411778 Number 532 534 536 538 540 545 547 548 Base 10768896 7474176 11181056 11593216 12005376 7889920 7887872 15711744 End 11180674 7885954 11592834 12004994 12828025 7889934 7889686 17357042 End1 11181056 7886336 11593216 12005376 12828160 7890432 7889920 17357312 Wr Pntr 10768896 7474176 11181056 11593216 12005376 7889920 7887872 15711744 Rd Pntr 10768896 7474176 11181056 11593216 12005376 7889920 7887872 15711744 Length 411778 411778 411778 411778 822649 14 1814 1645298 Number 549 551 552 559 562 563 564 565 Base 17357312 1076736 1075712 1085440 969728 10767872 10768384 1089024 End 18179961 1076761 1075735 1085441 1075233 10768326 10768838 1089186 End1 18180096 1077248 1076224 1085952 1075712 10768384 10768896 1089536 Wr Pntr 17357312 1076736 1075712 1085440 969728 10767872 10768384 1089024 Rd Pntr 17357312 1076736 1075712 1085440 969728 10767872 10768384 1089024 Length 822649 25 23 1 105505 454 454 162 Number 569 570 571 575 577 579 580 581 Base 7886336 557056 15299584 815104 1088000 1076224 1084416 1088512 End 7886337 767056 15711362 969512 1088025 1076276 1085327 1088998 End1 7886848 767488 15711744 969728 1088512 1076736 1085440 1089024 Wr Pntr 7886336 557056 15299584 815104 1088000 1076224 1084416 1088512 Rd Pntr 7886336 557056 15299584 815104 1088000 1076224 1084416 1088512 Length 1 210000 411778 154408 25 52 911 486 Number 582 583 584 588 590 598 600 603 Base 1086464 1085952 1090048 18180096 99305984 333312 7990272 1110528 End 1087825 1086004 1090666 19415430 356255456 333314 7991213 1110529 End1 1088000 1086464 1091072 19415552 356255744 333824 7991296 1111040 Wr Pntr 1086464 1085952 1090048 18180096 99305984 333312 7990272 1110528 Rd Pntr 1086464 1085952 1090048 18180096 99305984 333312 7990272 1110528 Length 1361 52 618 1235334 256949472 2 941 1 Number 605 606 607 619 634 670 674 685 Base 1111040 8296960 7886848 1091072 97658368 1078784 814080 4406784 End 1111041 8297868 7887756 1105957 99305488 1084273 814819 5229433 End1 1111552 8297984 7887872 1106432 99305984 1084416 815104 5229568 Wr Pntr 1111040 8296960 7886848 1091072 97658368 1078784 814080 4406784 Rd Pntr 1111040 8296960 7886848 1091072 97658368 1078784 814080 4406784 Length 1 908 908 14885 1647120 5489 739 822649 Number 694 695 698 742 989 991 992 993 Base 7890432 1106432 1077248 5229568 304128 307200 306688 302592 End 7892246 1109653 1077866 6140785 306628 310481 306693 302692 End1 7892480 1110016 1078272 6140928 306688 310784 307200 303104 Wr Pntr 7890432 1106432 1077248 5229568 304128 307200 306688 302592 Rd Pntr 7890432 1106432 1077248 5229568 304128 307200 306688 302592 Length 1814 3221 618 911217 2500 3281 5 100 Number 994 995 996 997 998 999 2999 3001 Base 20480 302080 21504 22016 20992 333824 7892480 21063680 End 20510 302090 21604 302022 21042 385076 7989824 64703120 End1 20992 302592 22016 302080 21504 385536 7990272 64703488 Wr Pntr 20480 302080 21504 22016 20992 333824 7892480 21063680 Rd Pntr 20480 302080 21504 22016 20992 333824 7892480 64703120 Length 30 10 100 280006 50 51252 97344 43639440 Number 3002 3003 3004 3005 3006 3007 3008 3026 Base 399895552 356255744 443213824 64703488 67174400 65938944 68409856 20239360 End 443213632 399895184 486531904 65938822 68409734 67174278 69645190 20651138 End1 443213824 399895552 486532096 65938944 68409856 67174400 69645312 20651520 Wr Pntr 399895552 356255744 443213824 64703488 67174400 65938944 68409856 20239360 Rd Pntr 443213632 356255744 443213824 64703488 67174400 65938944 68409856 20239360 Length 43318080 43639440 43318080 1235334 1235334 1235334 1235334 411778 Number 3027 9994 9995 9996 9997 9998 9999 Base 20651520 1530022336 1270113856 1010205376 748368736 1920259636 19415552 End 21063298 1920259636 1530022336 1270113856 1010205376-1987344060 20239108 End1 21063680 1920259636 1530022336 1270113856 1010205376-1987344060 20239360 Wr Pntr 20651520 1790180536 1528356256 1268447776 1008526936 1920259636 19415552 Rd Pntr 20651520 1530022336 1485454696 1268447776 965307106 1920259636 20239108 Length 411778 390237300 259908480 259908480 261836640 387363600 823556 dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = 512 defal = F LstWrd = 2499072 FType=2 FMxFil=10000 Number 0 508 522 536 538 634 670 998 Base 2498524 25969 26034 1674968 2086746 27848 20480 25984 End 2499072 25984 27848 2086746 2498524 1674968 25969 26034 End1 2499072 25984 27848 2086746 2498524 1674968 25969 26034 Wr Pntr 2498524 25969 26034 1674968 2086746 27848 20480 25984 Rd Pntr 2498524 25969 26034 1674968 2086746 27848 20480 25984 Length 548 15 1814 411778 411778 1647120 5489 50 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480 Length 45568 Error termination in NtrErr: NtrErr called from FIOCnC. As you know calculation of Freq for such as this large compounds with keyword(freq=numerical) is too time consuming and may take time more than 2 months or rather than this, Please Help me and guide me that , How I can carry out this work in a reasonable time. Sincerely Yours Mehdi Bayat From owner-chemistry@ccl.net Wed Sep 23 03:11:01 2009 From: "Joshi LK Rao lkjoshiji===yahoo.com" To: CCL Subject: CCL:G: Largest valence mixing into a core orbital in TDDFT Message-Id: <-40332-090923030917-25560-5tBYLYcZd0BnUHkvkyUIfg:server.ccl.net> X-Original-From: "Joshi LK Rao" Date: Wed, 23 Sep 2009 03:09:13 -0400 Sent to CCL by: "Joshi LK Rao" [lkjoshiji##yahoo.com] Dear CClers Good morning I am doing a TDDFT calcn for a metal complex using the b3lyp/6-31g* optimized geometry. The calcn ended with the following message Largest valence mixing into a core orbital is 5.33D-01 Largest core mixing into a valence orbital is 4.39D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in C:\G03W\l801.exe at Wed Sep 23 23:22:36 2009. my input file keywords are as follows: #p td(singlets,nstates=5) b3lyp/6-31g* scf=maxcycle=500 Please suggest me the solution Thanks in advance Joshi Lk From owner-chemistry@ccl.net Wed Sep 23 04:00:00 2009 From: "Bahareh honarparvar bahareh_honarparvar-#-yahoo.com" To: CCL Subject: CCL: problem with PDB content Message-Id: <-40333-090923035811-19484-uYbbINyfkHbuVuB4TN8kjg .. server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="0-493003350-1253692675=:21601" Date: Wed, 23 Sep 2009 00:57:55 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar|-|yahoo.com] --0-493003350-1253692675=:21601 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Dr.Mahmoud A. A. Ibrahim, Thank you so much for your noticible hint. I have the pdb file (1klv.pdb) for GABA type A receptor .could you please h= elp me how I can find the residue number 57 Glu and 206 TYR as well as thei= r adjacent sequences.because I have to select and work on=A0 some specific= =A0 residues=A0 reported in papers . Thanks in advance =0A=0AI am hopefully looking forward to hearing from you=0Ain due course.= =0A=0ASincerely yours=0A=0A=A0Honarparvar =0A=0A --- On Tue, 9/22/09, Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.com wrote: > From: Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.com Subject: CCL: problem with PDB content To: "Honarparvar, Honarparvar " Date: Tuesday, September 22, 2009, 10:28 PM Dear Honarparvar I don't know what the exact answer for your enquiry, because you didn't giv= e us enough information about your problem. But, I would like to pay your a= ttention to one important hint you may miss. There are two residue numberin= g system, one is the PDB residue number, and the another one is the sequent= ial numbering system, They are different, becuase there are always some res= idues missing. I hope this hint be helpful. Sincerely; M.Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road,=0A Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2[A]postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982[A]yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Tue, 9/22/09, Bahareh honarparvar bahareh_honarparvar]~[yahoo.com wrote: > From: Bahareh honarparvar bahareh_honarparvar]~[yahoo.com Subject: CCL:=0A problem with PDB content To: "Ibrahim, Mahmoud A. A. " Date: Tuesday, September 22, 2009, 4:22 PM Dear all, I am a chemist who is intersted in working with protein's structures but I = am not familiar with protein content (PDB). For instance in papers I saw th= at the resiadue 206 is TYR but in PDB=A0 there is no 206 for TYR=A0 or I sa= w Glu67 (in paper) but in PDB the residue for 67 is ARG 67. any comment and= help is appriciated. Regards Honarparvar =0A=0A =20 =0A=0A=0A=0A =0A=0A=0A --0-493003350-1253692675=:21601 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Dr.Mahmoud A. A. Ibrahim,
Thank you so much for your noticible hint.
I hav= e the pdb file (1klv.pdb) for GABA type A receptor .could you please help me how I can find the residue number 57 Glu and 206 TYR as well as th= eir adjacent sequences.because I have to select and work on  some spec= ific  residues  reported in papers .
Thanks in advance<= br>=0A=0A

I am hopefully looking forward to hearing from you=0Ain due course.=

=0A=0A

Sincerely yours

=0A=0A

 = Honarparvar

=0A=0A<= br>
--- On Tue, 9/22/09, Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.= com <owner-chemistry|,|ccl.net> wrote:

From: Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.com <owner= -chemistry|,|ccl.net>
Subject: CCL: problem with PDB content
To: "Ho= narparvar, Honarparvar " <bahareh_honarparvar|,|yahoo.com>
D= ate: Tuesday, September 22, 2009, 10:28 PM

=
Dear Honarparvar
I do= n't know what the exact answer for your enquiry, because you didn't give us= enough information about your problem. But, I would like to pay your atten= tion to one important hint you may miss. There are two residue numbering system, one i= s the PDB residue number, and the another one is the sequential numbering s= ystem, They are different, becuase there are always some resid= ues missing.
I hope this hint be helpful.
Sincerely;
M.Ibrahim
=
Mahmoud A. A. Ibrahim

Current Address
School of Chemistry, University of Manchester= ,
Oxford Road,=0A Manchester, M13 9PL, United Kingdom.
Mahmoud.Ibrah= im-2[A]postgrad.manchester.ac.uk

Home Address =
Chemistry Department, Faculty of Science,
= Minia University,
Minia 61519,Egypt.
= M.Ibrahim1982[A]yahoo.com
Mobile Phone No.: +20102554083 <= br>
Land Phone No.: +2022663= 5916
Fax No.: +20862342601


--- On Tue,= 9/22/09, Bahareh honarparvar bahareh_honarparvar]~[yahoo.com <owner-= chemistry[A]ccl.net> wrote:

From= : Bahareh honarparvar bahareh_honarparvar]~[yahoo.com <owner-chemistry[A= ]ccl.net>
Subject: CCL:=0A problem with PDB content
To: "Ibrahim, Mahmoud A. A. " <m.ib= rahim1982[A]yahoo.com>
Date: Tuesday, September 22, 2009, 4:22 PM
=
Dear all,
I am a chemist who is intersted in working with protein's= structures but I am not familiar with protein content (PDB). For instance = in papers I saw that the resiadue 206 is TYR but in PDB  there is no 2= 06 for TYR  or I saw Glu67 (in paper) but in PDB the residue for 67 is= ARG 67. any comment and help is appriciated.
Regards
Honarparvar
=

=0A=0A

=0A=0A=0A=0A

= =0A=0A --0-493003350-1253692675=:21601-- From owner-chemistry@ccl.net Wed Sep 23 04:40:01 2009 From: "neeraj misra neerajmisra]_[hotmail.com" To: CCL Subject: CCL: CNT modelling Message-Id: <-40334-090923043801-11504-4foyQiu2Kb4opOKG2sgn9g a server.ccl.net> X-Original-From: "neeraj misra" Date: Wed, 23 Sep 2009 04:37:57 -0400 Sent to CCL by: "neeraj misra" [neerajmisra^^hotmail.com] I would be grateful if someone suggests me a free package/tool for modelling a CNT for ex 160 carbon atoms and 20 hydrogen atoms along with 1.845 nm length with both the ends capped with hydrogen. From owner-chemistry@ccl.net Wed Sep 23 05:29:00 2009 From: "Dr P Ramasami ramchemi+*+intnet.mu" To: CCL Subject: CCL: A brand new Elsevier Science Journal on COMPUTATIONAL Message-Id: <-40335-090923052410-9015-Wp0zZtjOxSZu+UImE0Kung : server.ccl.net> X-Original-From: "Dr P Ramasami" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0348_01CA3C51.1F988FF0" Date: Wed, 23 Sep 2009 13:24:05 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr P Ramasami" [ramchemi(0)intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_0348_01CA3C51.1F988FF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Scientist, It is our pleasure to announce the launching of JoCS: 'The Journal of=20 Computational Science'. JoCS is an Elsevier Science Journal for novel results in Computational=20 Science. You can submit full papers, short communications and letters. Submit your paper now. The first 4 issues will get a lot of=20 international attention and the papers will be freely available in Open=20 Access! Please check it out and bookmark this link: http://www.elsevier.com/locate/jocs Or go directly to the Journal's submission pages: http://ees.elsevier.com/jocs/ Looking forward to see your original work submitted! Peter Sloot (Editor in Chief) Peter Coveney (Associate Editor) Jack Dongarra (Associate Editor) Rebecca Capone (Publishing Editor Elsevier) --=20 P.M.A. Sloot (PhD) Professor of Computational Sciences Director of the Institute for Informatics The University of Amsterdam http://staff.science.uva.nl/~sloot/ http://www.iccs-meeting.org/ http://ees.elsevier.com/fgcs/ http://ees.elsevier.com/jocs/ ------=_NextPart_000_0348_01CA3C51.1F988FF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Scientist,

It is our = pleasure to=20 announce the launching of JoCS: 'The Journal of
Computational=20 Science'.

JoCS is an Elsevier Science Journal for novel results = in=20 Computational
Science. You can submit full papers, short = communications and=20 letters.

Submit your paper now. The first 4 issues will get a lot = of=20
international attention and the papers will be freely available in = Open=20
Access!

Please check it out and bookmark this = link:

http://www.elsevier.com/locate/jocs

Or go directly to the Journal's submission = pages:

http://ees.elsevier.com/jocs/


Looking forward to see your original work = submitted!


Peter=20 Sloot (Editor in Chief)
Peter Coveney (Associate Editor)
Jack = Dongarra=20 (Associate Editor)
Rebecca Capone (Publishing Editor=20 Elsevier)

--
P.M.A. Sloot = (PhD)

Professor=20 of Computational Sciences
Director of the Institute for=20 Informatics

The University of Amsterdam

http://staff.science.uva.nl/~sloot/
http://www.iccs-meeting.org/
http://ees.elsevier.com/fgcs/
http://ees.elsevier.com/jocs/
------=_NextPart_000_0348_01CA3C51.1F988FF0-- From owner-chemistry@ccl.net Wed Sep 23 06:01:01 2009 From: "Jean-Christophe Poully poully(_)galilee.univ-paris13.fr" To: CCL Subject: CCL:G: Question on calculation of Freq Message-Id: <-40336-090923041731-32759-q4FDFhQhG0FXpa+wXfOsug . server.ccl.net> X-Original-From: Jean-Christophe Poully Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Wed, 23 Sep 2009 10:16:59 +0200 Mime-Version: 1.0 Sent to CCL by: Jean-Christophe Poully [poully^galilee.univ-paris13.fr] Dear Mehdi, Most probably you are facing a memory problem,=20 you should add "%mem=3DXGB" to the route section=20 with X being the maximum amount of memory your=20 computer can afford. You can estimate the memory=20 needed for your frequency calculation by using=20 the "freqmem" keyword, see the G03 user manual. Hope this helps, JC Poully At 07:32 23/09/2009, you wrote: >Sent to CCL by: "Mehdi Bayat" [mehdi806=3D=3D=3Dgmail.com] >Dear Sir/madam >Hi > >I was attempting to run a Freq calulation using=20 >B3LYP/extrabasis (6-31G* for C, H and N) and=20 >LanL2dz on metal ion herein (Cu2+=20 >))scf=3D(maxcyc=3D999) on dimer metal comlpexes of=20 >large schiff base complex(Cu2L2) I divide its RWF file to 12 part as below: > >%RWF=3DCU-POLYMER-B3LYP-EXTRA-631-freq-a,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-b, 254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-c,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq- d,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-e,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-fre q-f,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-g,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-h,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-i,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631 -freq-j,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-k,254mw,=20 >CU-POLYMER-B3LYP-EXTRA-631-freq-l,254mw, > Default route: MaxDisk=3D200GB > ----------------------------------------------------------- > # freq b3lyp/6-31g(d) extrabasis iop(5/13=3D1) scf=3Dmaxcyc=3D999 > > > But after 1 week I saw that the soft ware(G03)=20 > ould not carry out this calculation and I observed this error" > > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > FoFCou: FMM=3DT IPFlag=3D 0 FMFlag=3D 100000 FMFlg1=3D = 8193 > NFxFlg=3D 0 DoJE=3DF BraDBF=3DF KetDBF=3DF FulRan=3DT. > Symmetry not used in FoFCou. > FMM levels: 10 Number of levels for PrismC: 9 > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > There are 312 degrees of freedom in the 1st order CPHF. > 312 vectors were produced by pass 0. > AX will form 35 AO Fock derivatives at one time. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > 312 vectors were produced by pass 1. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > 309 vectors were produced by pass 2. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > 309 vectors were produced by pass 3. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > 309 vectors were produced by pass 4. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 7. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 7. > 309 vectors were produced by pass 5. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 7. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 7. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 8. > PrismC: NFx=3D 2048 NFxT=3D 8 NFxU=3D 7. > Internal consistency error detected in FileIO=20 > for unit 1 I=3D 5 J=3D 0 IFail=3D 1. > > > dumping /fiocom/, unit =3D 1 NFiles =3D 95=20 > SizExt =3D 32768 WInBlk =3D 512 > defal =3D F LstWrd =3D -1987310080 FType=3D2= FMxFil=3D10000 > > Number 0 0 0=20 > 0 0 501 502 503 > Base 7991296 69645312 12828160=20 > 486532096-1987344060 303104 310784 385536 > End 8296960 97658368 15299584=20 > 748368736-1987310080 304104 332834 386207 > End1 8296960 97658368 15299584=20 > 748368736-1987310080 304128 333312 386560 > Wr=20 > Pntr 7991296 69645312 12828160=20 > 746690296 486532096 303104 310784 385536 > Rd=20 > Pntr 7991296 69645312 12828160=20 > 746690296 486532096 303104 310784 385536 > Length 305664 28013056 2471424=20 > 261836640 33980 1000 22050 671 > > Number 507 508 511=20 > 514 515 516 517 518 > Base 386560 1089536 767488=20 > 3994624 2347008 1111552 7376384 6140928 > End 556562 1089551 813849=20 > 4406402 3994120 2346886 7469805 7376262 > End1 557056 1090048 814080=20 > 4406784 3994624 2347008 7470080 7376384 > Wr=20 > Pntr 386560 1089536 767488=20 > 3994624 2347008 1111552 7376384 6140928 > Rd=20 > Pntr 386560 1089536 767488=20 > 3994624 2347008 1111552 7376384 6140928 > Length 170002 15 46361=20 > 411778 1647112 1235334 93421 1235334 > > Number 520 521 522=20 > 523 524 526 528 530 > Base 1110016 1078272 7472128=20 > 7470080 8297984 9120768 9943552 10355712 > End 1110021 1078307 7473942=20 > 7471894 9120633 9943417 10355330 10767490 > End1 1110528 1078784 7474176=20 > 7472128 9120768 9943552 10355712 10767872 > Wr=20 > Pntr 1110016 1078272 7472128=20 > 7470080 8297984 9120768 9943552 10355712 > Rd=20 > Pntr 1110016 1078272 7472128=20 > 7470080 9120633 9943417 9943552 10355712 > Length 5 35 1814=20 > 1814 822649 822649 411778 411778 > > Number 532 534 536=20 > 538 540 545 547 548 > Base 10768896 7474176 11181056=20 > 11593216 12005376 7889920 7887872 15711744 > End 11180674 7885954 11592834=20 > 12004994 12828025 7889934 7889686 17357042 > End1 11181056 7886336 11593216=20 > 12005376 12828160 7890432 7889920 17357312 > Wr=20 > Pntr 10768896 7474176 11181056=20 > 11593216 12005376 7889920 7887872 15711744 > Rd=20 > Pntr 10768896 7474176 11181056=20 > 11593216 12005376 7889920 7887872 15711744 > Length 411778 411778 411778=20 > 411778 822649 14 1814 1645298 > > Number 549 551 552=20 > 559 562 563 564 565 > Base 17357312 1076736 1075712=20 > 1085440 969728 10767872 10768384 1089024 > End 18179961 1076761 1075735=20 > 1085441 1075233 10768326 10768838 1089186 > End1 18180096 1077248 1076224=20 > 1085952 1075712 10768384 10768896 1089536 > Wr=20 > Pntr 17357312 1076736 1075712=20 > 1085440 969728 10767872 10768384 1089024 > Rd=20 > Pntr 17357312 1076736 1075712=20 > 1085440 969728 10767872 10768384 1089024 > Length 822649 25 23=20 > 1 105505 454 454 162 > > Number 569 570 571=20 > 575 577 579 580 581 > Base 7886336 557056 15299584=20 > 815104 1088000 1076224 1084416 1088512 > End 7886337 767056 15711362=20 > 969512 1088025 1076276 1085327 1088998 > End1 7886848 767488 15711744=20 > 969728 1088512 1076736 1085440 1089024 > Wr=20 > Pntr 7886336 557056 15299584=20 > 815104 1088000 1076224 1084416 1088512 > Rd=20 > Pntr 7886336 557056 15299584=20 > 815104 1088000 1076224 1084416 1088512 > Length 1 210000 411778=20 > 154408 25 52 911 486 > > Number 582 583 584=20 > 588 590 598 600 603 > Base 1086464 1085952 1090048=20 > 18180096 99305984 333312 7990272 1110528 > End 1087825 1086004 1090666=20 > 19415430 356255456 333314 7991213 1110529 > End1 1088000 1086464 1091072=20 > 19415552 356255744 333824 7991296 1111040 > Wr=20 > Pntr 1086464 1085952 1090048=20 > 18180096 99305984 333312 7990272 1110528 > Rd=20 > Pntr 1086464 1085952 1090048=20 > 18180096 99305984 333312 7990272 1110528 > Length 1361 52 618=20 > 1235334 256949472 2 941 1 > > Number 605 606 607=20 > 619 634 670 674 685 > Base 1111040 8296960 7886848=20 > 1091072 97658368 1078784 814080 4406784 > End 1111041 8297868 7887756=20 > 1105957 99305488 1084273 814819 5229433 > End1 1111552 8297984 7887872=20 > 1106432 99305984 1084416 815104 5229568 > Wr=20 > Pntr 1111040 8296960 7886848=20 > 1091072 97658368 1078784 814080 4406784 > Rd=20 > Pntr 1111040 8296960 7886848=20 > 1091072 97658368 1078784 814080 4406784 > Length 1 908 908=20 > 14885 1647120 5489 739 822649 > > Number 694 695 698=20 > 742 989 991 992 993 > Base 7890432 1106432 1077248=20 > 5229568 304128 307200 306688 302592 > End 7892246 1109653 1077866=20 > 6140785 306628 310481 306693 302692 > End1 7892480 1110016 1078272=20 > 6140928 306688 310784 307200 303104 > Wr=20 > Pntr 7890432 1106432 1077248=20 > 5229568 304128 307200 306688 302592 > Rd=20 > Pntr 7890432 1106432 1077248=20 > 5229568 304128 307200 306688 302592 > Length 1814 3221 618=20 > 911217 2500 3281 5 100 > > Number 994 995 996=20 > 997 998 999 2999 3001 > Base 20480 302080 21504=20 > 22016 20992 333824 7892480 21063680 > End 20510 302090 21604=20 > 302022 21042 385076 7989824 64703120 > End1 20992 302592 22016=20 > 302080 21504 385536 7990272 64703488 > Wr=20 > Pntr 20480 302080 21504=20 > 22016 20992 333824 7892480 21063680 > Rd=20 > Pntr 20480 302080 21504=20 > 22016 20992 333824 7892480 64703120 > Length 30 10 100=20 > 280006 50 51252 97344 43639440 > > Number 3002 3003 3004=20 > 3005 3006 3007 3008 3026 > Base 399895552 356255744 443213824=20 > 64703488 67174400 65938944 68409856 20239360 > End 443213632 399895184 486531904=20 > 65938822 68409734 67174278 69645190 20651138 > End1 443213824 399895552 486532096=20 > 65938944 68409856 67174400 69645312 20651520 > Wr=20 > Pntr 399895552 356255744 443213824=20 > 64703488 67174400 65938944 68409856 20239360 > Rd=20 > Pntr 443213632 356255744 443213824=20 > 64703488 67174400 65938944 68409856 20239360 > Length 43318080 43639440 43318080=20 > 1235334 1235334 1235334 1235334 411778 > > Number 3027 9994 9995=20 > 9996 9997 9998 9999 > Base 20651520 1530022336 1270113856=20 > 1010205376 748368736 1920259636 19415552 > End 21063298 1920259636 1530022336=20 > 1270113856 1010205376-1987344060 20239108 > End1 21063680 1920259636 1530022336=20 > 1270113856 1010205376-1987344060 20239360 > Wr Pntr 20651520 1790180536 1528356256=20 > 1268447776 1008526936 1920259636 19415552 > Rd Pntr 20651520 1530022336 1485454696=20 > 1268447776 965307106 1920259636 20239108 > Length 411778 390237300 259908480=20 > 259908480 261836640 387363600 823556 > > > dumping /fiocom/, unit =3D 2 NFiles =3D 8=20 > SizExt =3D 0 WInBlk =3D 512 > defal =3D F LstWrd =3D 2499072 FType=3D2= FMxFil=3D10000 > > Number 0 508 522=20 > 536 538 634 670 998 > Base 2498524 25969 26034=20 > 1674968 2086746 27848 20480 25984 > End 2499072 25984 27848=20 > 2086746 2498524 1674968 25969 26034 > End1 2499072 25984 27848=20 > 2086746 2498524 1674968 25969 26034 > Wr=20 > Pntr 2498524 25969 26034=20 > 1674968 2086746 27848 20480 25984 > Rd=20 > Pntr 2498524 25969 26034=20 > 1674968 2086746 27848 20480 25984 > Length 548 15 1814=20 > 411778 411778 1647120 5489 50 > > > dumping /fiocom/, unit =3D 3 NFiles =3D 1=20 > SizExt =3D 524288 WInBlk =3D 512 > defal =3D T LstWrd =3D 66048 FType=3D2= FMxFil=3D10000 > > Number 0 > Base 20480 > End 66048 > End1 66048 > Wr Pntr 20480 > Rd Pntr 20480 > Length 45568 > Error termination in NtrErr: > NtrErr called from FIOCnC. > > >As you know calculation of Freq for such as this=20 >large compounds with keyword(freq=3Dnumerical) is=20 >too time consuming and may take time more=20 >than 2 months or rather than this, Please Help=20 >me and guide me that , How I can carry out this work in a reasonable time. > >Sincerely Yours >Mehdi Bayat > > > >-=3D This is automatically added to each message by the mailing script =3D-Jean-Christophe Poully Doctorant dans l'=E9quipe AMIBES Laboratoire de Physique des Lasers Institut Galil=E9e 99, avenue JB Cl=E9ment 93430 VILLETANEUSE Bureau B002 0149403853=20 From owner-chemistry@ccl.net Wed Sep 23 07:14:01 2009 From: "Iain Moal Iain.Moal(~)cancer.org.uk" To: CCL Subject: CCL: problem with PDB content Message-Id: <-40337-090923063139-7921-p6VSVvLT90GC6USJeuFTGg_-_server.ccl.net> X-Original-From: "Iain Moal" Content-class: urn:content-classes:message Content-Type: multipart/mixed; boundary="----_=_NextPart_001_01CA3C30.9D661432" Date: Wed, 23 Sep 2009 10:28:11 +0100 MIME-Version: 1.0 Sent to CCL by: "Iain Moal" [Iain.Moal]^[cancer.org.uk] This is a multi-part message in MIME format. ------_=_NextPart_001_01CA3C30.9D661432 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi=20Honarparvar, You=20must=20be=20looking=20at=20the=20wrong=20structure.=20=20You=20won't= =20find=20residues=2057=20and=20206=20in=20there,=20as=20they=20would=20be= =20seperated=20by=20148=20residues=20and=20the=20structure=201klv=20is=20o= nly=2099=20residues=20long=20and=20forms=20an=20unbroken=20chain. Iain -----Original=20Message----- > From:=20owner-chemistry+iain.moal=3D=3Dcancer.org.uk=ccl.net=20on=20behalf= =20of=20Bahareh=20honarparvar=20bahareh_honarparvar-#-yahoo.com Sent:=20Wed=2023/09/2009=2008:57 To:=20Iain=20Moal Subject:=20CCL:=20problem=20with=20PDB=20content =20 Dear=20Dr.Mahmoud=20A.=20A.=20Ibrahim, Thank=20you=20so=20much=20for=20your=20noticible=20hint. I=20have=20the=20pdb=20file=20(1klv.pdb)=20for=20GABA=20type=20A=20recepto= r=20.could=20you=20please=20help=20me=20how=20I=20can=20find=20the=20resid= ue=20number=2057=20Glu=20and=20206=20TYR=20as=20well=20as=20their=20adjace= nt=20sequences.because=20I=20have=20to=20select=20and=20work=20on=A0=20som= e=20specific=A0=20residues=A0=20reported=20in=20papers=20. Thanks=20in=20advance I=20am=20hopefully=20looking=20forward=20to=20hearing=20from=20you in=20due=20course. Sincerely=20yours =A0Honarparvar=20 ---=20On=20Tue,=209/22/09,=20Mahmoud=20A.=20A.=20Ibrahim=20m.ibrahim1982=3D= yahoo.com=20=20wrote: >=20From:=20Mahmoud=20A.=20A.=20Ibrahim=20m.ibrahim1982=3Dyahoo.com=20 Subject:=20CCL:=20problem=20with=20PDB=20content To:=20"Honarparvar,=20Honarparvar=20"=20 Date:=20Tuesday,=20September=2022,=202009,=2010:28=20PM Dear=20Honarparvar I=20don't=20know=20what=20the=20exact=20answer=20for=20your=20enquiry,=20b= ecause=20you=20didn't=20give=20us=20enough=20information=20about=20your=20= problem.=20But,=20I=20would=20like=20to=20pay=20your=20attention=20to=20on= e=20important=20hint=20you=20may=20miss.=20There=20are=20two=20residue=20n= umbering=20system,=20one=20is=20the=20PDB=20residue=20number,=20and=20the=20= another=20one=20is=20the=20sequential=20numbering=20system,=20They=20are=20= different,=20becuase=20there=20are=20always=20some=20residues=20missing. I=20hope=20this=20hint=20be=20helpful. Sincerely; M.Ibrahim Mahmoud=20A.=20A.=20Ibrahim Current=20Address School=20of=20Chemistry,=20University=20of=20Manchester,=20 Oxford=20Road, =20Manchester,=20M13=209PL,=20United=20Kingdom. Mahmoud.Ibrahim-2[A]postgrad.manchester.ac.uk=20 =20 =20=20=20=20=20=20=20=20=20=20=20=20=20=20=20Home=20Address=20=20=20=20=20= =20=20=20=20=20=20=20=20=20=20=20=20=20=20 =20=20=20=20Chemistry=20Department,=20Faculty=20of=20Science,=20 =20=20=20=20=20=20=20=20=20=20=20=20=20=20Minia=20University,=20 =20=20=20=20=20=20=20=20=20=20=20=20=20Minia=2061519,Egypt.=20 =20=20=20=20=20=20=20=20=20M.Ibrahim1982[A]yahoo.com=20 =20=20=20=20=20=20Mobile=20Phone=20No.:=20+20102554083=20=20 =20=20=20=20=20=20=20Land=20Phone=20No.:=20+20226635916=20 =20=20=20=20=20=20=20=20=20=20=20Fax=20No.:=20+20862342601 ---=20On=20Tue,=209/22/09,=20Bahareh=20honarparvar=20bahareh_honarparvar]~= [yahoo.com=20=20wrote: >=20From:=20Bahareh=20honarparvar=20bahareh_honarparvar]~[yahoo.com=20 Subject:=20CCL: =20problem=20with=20PDB=20content To:=20"Ibrahim,=20Mahmoud=20A.=20A.=20"=20 Date:=20Tuesday,=20September=2022,=202009,=204:22=20PM Dear=20all, I=20am=20a=20chemist=20who=20is=20intersted=20in=20working=20with=20protei= n's=20structures=20but=20I=20am=20not=20familiar=20with=20protein=20conten= t=20(PDB).=20For=20instance=20in=20papers=20I=20saw=20that=20the=20resiadu= e=20206=20is=20TYR=20but=20in=20PDB=A0=20there=20is=20no=20206=20for=20TYR= =A0=20or=20I=20saw=20Glu67=20(in=20paper)=20but=20in=20PDB=20the=20residue= =20for=2067=20is=20ARG=2067.=20any=20comment=20and=20help=20is=20appriciat= ed. Regards Honarparvar =20=20=20=20=20=20 =20=20=20=20=20=20 =20=20=20=20=20=20 This=20communication=20is=20from=20Cancer=20Research=20UK.=20Our=20website= =20is=20at=20www.cancerresearchuk.org.=20We=20are=20a=20charity=20register= ed=20under=20number=201089464=20and=20a=20company=20limited=20by=20guarant= ee=20registered=20in=20England=20&=20Wales=20under=20number=204325234.=20O= ur=20registered=20address=20is=2061=20Lincoln's=20Inn=20Fields,=20London=20= WC2A=203PX.=20Our=20central=20telephone=20number=20is=20020=207242=200200.= =20 This=20communication=20and=20any=20attachments=20contain=20information=20w= hich=20is=20confidential=20and=20may=20also=20be=20privileged.=20=20=20It=20= is=20for=20the=20exclusive=20use=20of=20the=20intended=20recipient(s).=20=20= If=20you=20are=20not=20the=20intended=20recipient(s)=20please=20note=20tha= t=20any=20form=20of=20disclosure,=20distribution,=20copying=20or=20use=20o= f=20this=20communication=20or=20the=20information=20in=20it=20or=20in=20an= y=20attachments=20is=20strictly=20prohibited=20and=20may=20be=20unlawful.=20= =20If=20you=20have=20received=20this=20communication=20in=20error,=20pleas= e=20notify=20the=20sender=20and=20delete=20the=20email=20and=20destroy=20a= ny=20copies=20of=20it. =20 E-mail=20communications=20cannot=20be=20guaranteed=20to=20be=20secure=20or= =20error=20free,=20as=20information=20could=20be=20intercepted,=20corrupte= d,=20amended,=20lost,=20destroyed,=20arrive=20late=20or=20incomplete,=20or= =20contain=20viruses.=20=20We=20do=20not=20accept=20liability=20for=20any=20= such=20matters=20or=20their=20consequences.=20=20Anyone=20who=20communicat= es=20with=20us=20by=20e-mail=20is=20taken=20to=20accept=20the=20risks=20in= =20doing=20so. ------_=_NextPart_001_01CA3C30.9D661432-- From owner-chemistry@ccl.net Wed Sep 23 08:58:00 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982|,|yahoo.com" To: CCL Subject: CCL: problem with PDB content Message-Id: <-40338-090923085633-29346-MxLSiwNFRbfdn+O/mYfVwA#server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-1898524265-1253707836=:28995" Date: Wed, 23 Sep 2009 05:10:36 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982_-_yahoo.com] --0-1898524265-1253707836=:28995 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Honarparvar=20 I am so sorry to say that Iain's comment is completely right, you are looki= ng at a wrong PDB file. There is no GLU residue numbered 57 and no TYP resi= due numbered 206, where, as Iain said, they would be seperated by 148 resid= ues and the structure 1klv is only 99 residues long and forms an unbroken c= hain. You could send us your reference, if you would like, and we will check it. I took forward to hearing from you. BTW: I have not got a Ph.D. Sincerely; M. Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2!=!postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982!=!yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Wed, 9/23/09, Bahareh honarparvar bahareh_honarparvar-#-yahoo.com wrote: > From: Bahareh honarparvar bahareh_honarparvar-#-yahoo.com Subject: CCL: problem with PDB content To: "Ibrahim, Mahmoud A. A. " Date: Wednesday, September 23, 2009, 8:57 AM Dear Dr.Mahmoud A. A. Ibrahim, Thank you so much for your noticible hint. I have the pdb file (1klv.pdb) for GABA type A receptor .could you please h= elp me how I can find the residue number 57 Glu and 206 TYR as well as thei= r adjacent sequences.because I have to select and work on=A0 some specific= =A0 residues=A0 reported in papers . Thanks in advance =0A=0AI am hopefully looking forward to hearing from you=0Ain due course. = =0A=0ASincerely yours =0A=0A=A0Honarparvar =0A=0A --- On Tue, 9/22/09, Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.com wrote: > From: Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.com Subject: CCL: problem with PDB content To: "Honarparvar, Honarparvar " Date: Tuesday, September 22, 2009, 10:28 PM Dear Honarparvar I don't know what the exact answer for your enquiry, because you didn't giv= e us enough information about your problem. But, I would like to pay your a= ttention to one=0A important hint you may miss. There are two residue numbe= ring system, one is the PDB residue number, and the another one is the sequ= ential numbering system, They are different, becuase there are always some = residues missing. I hope this hint be helpful. Sincerely; M.Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road,=0A Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2[A]postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982[A]yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Tue, 9/22/09, Bahareh honarparvar bahareh_honarparvar]~[yahoo.com wrote: > From: Bahareh honarparvar bahareh_honarparvar]~[yahoo.com Subject:=0A CCL:=0A problem with PDB content To: "Ibrahim, Mahmoud A. A. " Date: Tuesday, September 22, 2009, 4:22 PM Dear all, I am a chemist who is intersted in working with protein's structures but I = am not familiar with protein content (PDB). For instance in papers I saw th= at the resiadue 206 is TYR but in PDB=A0 there is no 206 for TYR=A0 or I sa= w Glu67 (in paper) but in PDB the residue for 67 is ARG 67. any comment and= help is appriciated. Regards Honarparvar =0A=0A =20 =0A=0A=0A=0A =20 =0A=0A =0A=0A=0A --0-1898524265-1253707836=:28995 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Honarparvar
I am so sorry to say tha= t Iain's comment is completely right, you are looking at a wrong PDB file. = There is no GLU residue numbered 57 and no TYP residue numbered 206, where,= as Iain said, they would be seperated by 148 residues and the structure 1k= lv is only 99 residues long and forms an unbroken chain.
You could send = us your reference, if you would like, and we will check it.
I took forwa= rd to hearing from you.
BTW: I have not got a Ph.D.
Sincerely;
M. = Ibrahim


Mahmoud A. A. Ibrahim

Current Address
School of Chemistry, Unive= rsity of Manchester,
Oxford Road, Manchester, M13 9PL, United Kingdom.
Mahmo= ud.Ibrahim-2!=!postgrad.manchester.ac.uk

Home Addres= s
Chemistry Department, Faculty of Science= ,
Minia University,
Minia 61519,Egypt. <= br> M.Ibrahim1982!=!yahoo.com
Mobile Phone No.: +2010255408= 3
Land Phone No.: +202= 26635916
Fax No.: +20862342601


--- On = Wed, 9/23/09, Bahareh honarparvar bahareh_honarparvar-#-yahoo.com <ow= ner-chemistry!=!ccl.net> wrote:

Fr= om: Bahareh honarparvar bahareh_honarparvar-#-yahoo.com <owner-chemistry!=!ccl.net>
Subject: CCL: problem with PDB content<= br>To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982!=!yahoo.com>Date: Wednesday, September 23, 2009, 8:57 AM

Dear Dr.Mahmoud A. A. Ibrahim,
Thank = you so much for your noticible hint.
I have the pdb fil= e (1klv.pdb) for GABA type A receptor .could you please help me how I can find the residue number 57 Glu and 206 TYR as well as their adjacent sequences.because I have to se= lect and work on  some specific  residues  reported in papers .Thanks in advance
=0A=0A

I am hopefully looking forward to hearing from you=0Ain due course.

=0A=0A

Sincere= ly yours

=0A=0A

 Honarparvar

=0A= =0A

--- On Tue, 9/22/09, Mahmoud A. A. Ibrahim m.ibrahim1982=3Dya= hoo.com <owner-chemistry{=3D}ccl.net> wrote:

From: Mahmoud A. A. Ibrahim m.ibrahim1982=3Dyahoo.com &l= t;owner-chemistry{=3D}ccl.net>
Subject: CCL: problem with PDB content=
To: "Honarparvar, Honarparvar " <bahareh_honarparvar{=3D}yahoo.com&g= t;
Date: Tuesday, September 22, 2009, 10:28 PM

<= td style=3D"font-family: inherit; font-style: inherit; font-variant: inheri= t; font-weight: inherit; font-size: inherit; line-height: inherit; font-siz= e-adjust: inherit; font-stretch: inherit;" valign=3D"top">Dear Honarparvar<= br>I don't know what the exact answer for your enquiry, because you didn't = give us enough information about your problem. But, I would like to pay you= r attention to one=0A important hint you may miss. There are two residue nu= mbering system, one is the PDB residue number, and the another one is the s= equential numbering system, They are different, becuase there = are always some residues missing.
I hope this hint be helpful.
Sincer= ely;
M.Ibrahim
Mahmoud A. A. Ibrahim
<= span style=3D"font-weight: bold;">
Current Address
School of Chemistry, Uni= versity of Manchester,
Oxford Road,=0A Manchester, M13 9PL, United King= dom.
Mahmoud.Ibrahim-2[A]postgrad.manchester.ac.uk

= Home Address
Chemistry Department, Fac= ulty of Science,
Minia University,
Minia= 61519,Egypt.
M.Ibrahim1982[A]yahoo.com
Mobile Phone= No.: +20102554083
Lan= d Phone No.: +20226635916
Fax No.: +20862342601
<= br>
--- On Tue, 9/22/09, Bahareh honarparvar bahareh_honarparvar]~[ya= hoo.com <owner-chemistry[A]ccl.net> wrote:

From: Bahareh honarparvar bahareh_honarparvar]~[yahoo.com = <owner-chemistry[A]ccl.net>
Subject:=0A CCL:=0A problem with PDB c= ontent
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982[A]yahoo.com>Date: Tuesday, September 22, 2009, 4:22 PM

Dear all,
I am a ch= emist who is intersted in working with protein's structures but I am not fa= miliar with protein content (PDB). For instance in papers I saw that the re= siadue 206 is TYR but in PDB  there is no 206 for TYR  or I saw G= lu67 (in paper) but in PDB the residue for 67 is ARG 67. any comment and he= lp is appriciated.
Regards
Honarparvar
<= br>=0A=0A

=0A=0A=0A= =0A

=0A=0A
=0A=0A=0A=0A --0-1898524265-1253707836=:28995-- From owner-chemistry@ccl.net Wed Sep 23 09:46:01 2009 From: "Bahareh honarparvar bahareh_honarparvar:yahoo.com" To: CCL Subject: CCL: problem with PDB choosing Message-Id: <-40339-090923094439-20715-Ll7P8pZaTWTj51u6iLaAfQ|,|server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="0-1012296006-1253713465=:46264" Date: Wed, 23 Sep 2009 06:44:25 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar .. yahoo.com] --0-1012296006-1253713465=:46264 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear all, thanks for all your useful responces which I underestood that I should not = choose 1klv as GABA type A and the gabaa receptor associated protein (1klv)= is not the gaba type A receptor! let me now tell you that I need=C2=A0 =CE=B11 subunit of GABAA receptor but when I search in protein data bank website for GABAA=C2=A0 I see all of= them as gabaa receptor associated protein! I am enthusiastic about the pos= sibility of extracting=0Ajust the =CE=B11 subunit=0Afrom pdb of=C2=A0 =C2= =A0GABAA=0Areceptor and study the =CE=B11=0Asubunit section separately . =0A=0AI=0Awould be much obliged if you kindly help=C2=A0 me which pdb code = is suitable? =0A=0A=0A=0A=0A=0A=C2=A0Best regards=0A=0A=0A=0A=0A=0AHonarparvar =0A=0A=0A --0-1012296006-1253713465=:46264 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear all,
thanks for all your useful r= esponces which I underestood that I should not choose 1klv as GABA type A a= nd the ga= baa receptor associated protein (1klv) is not the gaba
type A rec= eptor!
let me now tell you that I need  =CE=B11 subunit of GABAA receptor
but when I search in prot= ein data bank website for GABAA  I= see all of them as gabaa receptor associated protein! I am enthusia= stic about the possibility of extracting=0Ajust the =0Afrom pdb of   GABAA=0Are= ceptor and study the =CE= =B11=0Asubunit section separately .
=0A=0A

I=0Awould be = much obliged if you kindly help  me which pdb code is suitable?=


=0A=0A=0A=0A

=0A=0A

 Best regards

=0A=0A=0A=0A
=0A=0A

Honarparvar



=0A=0A=0A= =0A --0-1012296006-1253713465=:46264-- From owner-chemistry@ccl.net Wed Sep 23 10:59:00 2009 From: "Werner K werner.schroedinger ~~ googlemail.com" To: CCL Subject: CCL: Forum for Medicinal Chemistry and Drug Design Message-Id: <-40340-090923105428-29763-Mm4koWqqfH6NHxtuZBnRzQ#,#server.ccl.net> X-Original-From: "Werner K" Date: Wed, 23 Sep 2009 10:54:25 -0400 Sent to CCL by: "Werner K" [werner.schroedinger%x%googlemail.com] Hi, having a look at one of the last questions posted in this forum "problem with PDB choosing", I wonder if some of you know a more specialized forum in Medicinal Chemistry and Drug Design and with some audience and volume of questions, answers and contributions. Thanks WS From owner-chemistry@ccl.net Wed Sep 23 11:33:01 2009 From: "Reichert, David reichertd++mir.wustl.edu" To: CCL Subject: CCL: problem with PDB choosing Message-Id: <-40341-090923110114-31637-kxaPs1U02SJ6uxhs2wfdVg-x-server.ccl.net> X-Original-From: "Reichert, David" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_208330218E165F45AB6307B787F5EA4719210D45RADVMSRVEXV2rad_" Date: Wed, 23 Sep 2009 09:31:21 -0500 MIME-Version: 1.0 Sent to CCL by: "Reichert, David" [reichertd .. mir.wustl.edu] --_000_208330218E165F45AB6307B787F5EA4719210D45RADVMSRVEXV2rad_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SGksDQpVbmZvcnR1bmF0ZWx5IHRoZXJlIGFyZSBubyBjcnlzdGFsIHN0cnVjdHVyZXMgb2YgdGhl IEdBQkEgcmVjZXB0b3IgeWV0LCBtb3N0IHdvcmsgaW4gdGhlIGxpdGVyYXR1cmUgYXJlIG9mIGhv bW9sb2d5IG1vZGVscyB0eXBpY2FsbHkgZGVyaXZlZCBmcm9tIHRoZSBjcnlvRU0gc3RydWN0dXJl IG9mIG5BQ2hSLg0KLWRhdmlkDQpEYXZpZCBFLiBSZWljaGVydCwgUGhELg0KQXNzdC4gUHJvZmVz 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SWYgeW91IGhhdmUgcmVjZWl2ZWQgdGhpcyBlbWFpbCBpbiBlcnJvciwgcGxlYXNlIGltbWVkaWF0 ZWx5IG5vdGlmeSB0aGUgc2VuZGVyIHZpYSB0ZWxlcGhvbmUgb3IgcmV0dXJuIG1haWwuPGJyPg0K PC9mb250Pg0KPC9ib2R5Pg0KPC9odG1sPg0K --_000_208330218E165F45AB6307B787F5EA4719210D45RADVMSRVEXV2rad_-- From owner-chemistry@ccl.net Wed Sep 23 12:58:00 2009 From: "Gary Breton gbreton_._berry.edu" To: CCL Subject: CCL: Forum for Medicinal Chemistry and Drug Design Message-Id: <-40342-090923125535-26722-qDuag5A6UJPG0xB/iFt0aA/a\server.ccl.net> X-Original-From: Gary Breton Content-transfer-encoding: 7bit Content-type: text/plain; charset="US-ASCII" Date: Wed, 23 Sep 2009 12:17:39 -0400 Mime-version: 1.0 Sent to CCL by: Gary Breton [gbreton**berry.edu] Creating a CCL forum is a great idea. I created a forum for my Organic Chemistry class in a very short period of time on this site: http://www.freeforums.org/ This allows the posting of questions followed by any number of answers, all kept in a nice neat bundle for easy referencing and following. It may be a good "evolutionary" step of a mailserv system. If there is interest and support from CCL, I would be happy to help set one up for the group. Gary Breton On 9/23/09 10:54 AM, "Werner K werner.schroedinger ~~ googlemail.com" wrote: > om From owner-chemistry@ccl.net Wed Sep 23 14:57:00 2009 From: "Joseph M Leonard jleonard42~~gmail.com" To: CCL Subject: CCL: Forum for Medicinal Chemistry and Drug Design Message-Id: <-40343-090923144555-31278-jFnM7p2V4sBIyngYkhxRug*o*server.ccl.net> X-Original-From: Joseph M Leonard Content-Type: multipart/alternative; boundary=0016364d1be531c34a0474424c6d Date: Wed, 23 Sep 2009 13:46:41 -0400 MIME-Version: 1.0 Sent to CCL by: Joseph M Leonard [jleonard42(_)gmail.com] --0016364d1be531c34a0474424c6d Content-Type: text/plain; charset=ISO-8859-1 Folks, before we talk about forking CCL, might it not be better to (merely) encourage discussion of topics in the medchem/modeling realm? This would avoid losing both the reduced CCL and the new groups due to the small audiences involved... Call me an optimist :-). Joe Leonard jleonard42-$-gmail.com On Wed, Sep 23, 2009 at 12:17 PM, Gary Breton gbreton_._berry.edu < owner-chemistry-$-ccl.net> wrote: > > Sent to CCL by: Gary Breton [gbreton**berry.edu] > Creating a CCL forum is a great idea. I created a forum for my Organic > Chemistry class in a very short period of time on this site: > > http://www.freeforums.org/ > > This allows the posting of questions followed by any number of answers, all > kept in a nice neat bundle for easy referencing and following. It may be a > good "evolutionary" step of a mailserv system. > > If there is interest and support from CCL, I would be happy to help set one > up for the group. > > Gary Breton > > > On 9/23/09 10:54 AM, "Werner K werner.schroedinger ~~ googlemail.com" > wrote: > > > om> > > -- Elves are tall and fair and use bows, dwarves are small and dark and vote Labour. --0016364d1be531c34a0474424c6d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Folks, before we talk about forking CCL, might it not be better to (merely)= encourage discussion of topics in the medchem/modeling realm?=A0 This woul= d avoid losing both the reduced CCL and the new groups due to the small aud= iences involved...

Call me an optimist :-).

Joe Leonard
jleonard42-$-gmail.com

= On Wed, Sep 23, 2009 at 12:17 PM, Gary Breton gbreton_._berry.edu <owner-chemistry-$-ccl.net> wrote:

Sent to CCL by: Gary Breton [gbreton**berry.edu]
Creating a CCL forum is a great idea. =A0I created a forum for my Organic Chemistry class in a very short period of time on this site:

http://www.freefor= ums.org/

This allows the posting of questions followed by any number of answers, all=
kept in a nice neat bundle for easy referencing and following. =A0It may be= a
good "evolutionary" step of a mailserv system.

If there is interest and support from CCL, I would be happy to help set one=
up for the group.

Gary Breton


On 9/23/09 10:54 AM, "Werner K werner.schroedinger ~~ googlemail.com"
<owner-chemistry=3Dccl.net<= /a>> wrote:

> om



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY-$-ccl.n= et or use:
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E-mail to administrators: CHEM= ISTRY-REQUEST-$-ccl.net or use
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--
Elves are tall and fair= and use bows, dwarves are small and dark and vote Labour.
--0016364d1be531c34a0474424c6d-- From owner-chemistry@ccl.net Wed Sep 23 18:19:00 2009 From: "Robin A Haw robin.haw_._oicr.on.ca" To: CCL Subject: CCL: Reactome Pathway Database User Survey Message-Id: <-40344-090923175722-23759-jhJc+tC82OEBIUhHGhY2iQ*_*server.ccl.net> X-Original-From: "Robin A Haw" Date: Wed, 23 Sep 2009 17:57:19 -0400 Sent to CCL by: "Robin A Haw" [robin.haw^^oicr.on.ca] Reactome is committed to providing access to high-quality pathway information and helpful data analysis tools. With this in mind, we are actively soliciting comments from the research community in order to assess community needs. We are interested to hear about your experience with Reactome, and would like to know a bit about your background and research interests so that we can continue to improve the Reactome site and tools. You can access the survey at: http://tinyurl.com/l48zzq Thank you for taking part. Robin Haw Manager of Reactome Outreach Outreach [at] reactome.org http://www.reactome.org From owner-chemistry@ccl.net Wed Sep 23 22:42:01 2009 From: "Thomas Leonard leonard.jt ~~ gmail.com" To: CCL Subject: CCL: opensource 3D-QSAR availability Message-Id: <-40345-090922221538-13027-nRtE7rAGxnkKCb45fbJ4rg::server.ccl.net> X-Original-From: Thomas Leonard Content-Type: multipart/alternative; boundary=001636e1f9729568ac047434db56 Date: Wed, 23 Sep 2009 09:44:37 +0800 MIME-Version: 1.0 Sent to CCL by: Thomas Leonard [leonard.jt(_)gmail.com] --001636e1f9729568ac047434db56 Content-Type: text/plain; charset=ISO-8859-1 Hi CCLers, Is there any opensource 3D-QSAR tools or 2D-QSAR to generate decriptors available now Kindly inform Leonard --001636e1f9729568ac047434db56 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi CCLers,
=A0
Is there any opensource 3D-QSAR tools or 2D-QSAR to generate=A0decript= ors=A0 available now
=A0
Kindly inform
=A0
Leonard
=A0
--001636e1f9729568ac047434db56--