From compchua!compchem.kiev.ua!akhavr@sivka.carrier.kiev.ua Fri Feb 9 10:11:46 1996 Received: from sivka.carrier.kiev.ua for compchua!compchem.kiev.ua!akhavr@sivka.carrier.kiev.ua by www.ccl.net (8.6.10/950822.1) id KAA20283; Fri, 9 Feb 1996 10:10:28 -0500 Received: from compchua.UUCP (uucp@localhost) by sivka.carrier.kiev.ua (Sendmail 8.who.cares/5) with UUCP id RAA21913; Fri, 9 Feb 1996 17:09:03 +0200 Received: by compchem.kiev.ua (dMail for DOS v1.23, 15Jun94); Fri, 9 Feb 1996 16:21:45 -0200 To: kreidler@clio.rz.uni-duesseldorf.de, chemistry@www.ccl.net References: <199602081649.RAA01254@clio.rz.uni-duesseldorf.de> Message-Id: Date: Fri, 9 Feb 1996 16:21:45 -0200 (UKR) Organization: Computational Chemistry Group Reply-To: akhavr@compchem.kiev.ua From: "Andrey V. Khavryutchenko" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: Re: CCL:M:problems with MOPAC93 and "real! water molecules Lines: 152 >Dear netters! > >I have a problem with MOPAC93 (Revision No. 2). I am doing calculations on >organic acids and their corresponding anions in aqueous solution. >Because of the ability of the molecules to form inter/intramolecular hydrogen >bonds I would like not to calculate them with a continuum model of solvation. >I added approx. 30 real molecules of water to the system and tried to optimize >it. The calculation started successfully but stopped each time with the >following error message: > > CALCULATION ABANDONED AT THIS POINT > > > THREE ATOMS BEING USED TO DEFINE THE > COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS > NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT > LINE. THERE IS A HIGH PROBABILITY THAT THE > COORDINATES OF THE ATOM WILL BE INCORRECT. > This means that the three atoms you used to define the dihedral angle for fourth atom are 'almost straight line' and thus dihedral angle looses its meaning and the cartesian coords are likely to be VERY incorrect. >Is there any chance to avoid this error, which occurs during every calculation >dealing with this scheme of adding the water molecules? > >I read the error section of the manual, which didn't sound very hopeful. >Redefining the starting structure seems not to be the right choice, as the >error occurs after several optimization cycles. > >Using the program "Hyperchem" from Hypercube the calculation is successful, so >it seems, that this kind of calculation is available. > As far as I know Hyperchem does all intermediate input/output/calculations in cartesian coordinates, so this problem is not encountered. We (our CompChem Group) often meet these kind of error, so we've wrote a simple program that allows to substitute atoms, used for internal coordinates definition (NA,NB,NC) to any other, you want. I have no source code avaible now, but calculations are quite simple. > ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE > NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) > (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC > > 1 C > 2 C 1.51450 * 1 > 3 C 1.53560 * 114.62440 * 2 1 > 4 C 1.51390 * 113.47860 * 57.61120 * 3 2 1 > 5 O 1.20630 * 126.04380 * -126.02320 * 1 2 3 > 6 O 1.33090 * 110.73910 * 55.96760 * 1 2 3 > 7 O 1.33150 * 110.96570 * 159.53330 * 4 3 2 > 8 O 1.20570 * 126.44750 * -21.07730 * 4 3 2 > 9 H 1.11460 * 108.35960 * -3.60810 * 2 1 5 > 10 H 1.11470 * 107.67780 * 111.93070 * 2 1 5 > 11 H 1.11550 * 108.77150 * 56.91870 * 3 2 9 > 12 H 1.11490 * 110.00900 * 174.65020 * 3 2 9 > 13 H .97110 * 107.36200 * 1.63810 * 6 1 5 > 14 H .97170 * 107.20710 * -1.81430 * 7 4 8 > 15 O 3.37130 * 118.53960 * -149.11530 * 5 1 6 > 16 H .95710 * 55.16800 * 153.79290 * 15 5 1 > 17 H .95710 * 49.79430 * -17.35590 * 15 5 1 > 18 O 2.77440 * 170.41800 * 27.16110 * 11 3 12 > 19 H .95710 * 157.24840 * 134.67500 * 18 11 3 > 20 H .95710 * 66.92390 * -153.45890 * 18 11 3 > 21 O 3.32110 * 110.86470 * -40.08120 * 9 2 10 > 22 H .95710 * 81.97260 * -161.84020 * 21 9 2 > 23 H .95710 * 116.66430 * 95.89010 * 21 9 2 > 24 O 1.94820 * 170.65480 * 26.70960 * 20 18 19 > 25 H .95710 * 90.83970 * -167.69760 * 24 20 18 > 26 H .95710 * 108.20230 * 86.71110 * 24 20 18 > 27 O 3.57440 * 109.27570 * -50.09380 * 8 4 7 > 28 H .95710 * 71.13490 * -163.84750 * 27 8 4 > 29 H .95710 * 157.34040 * 113.66510 * 27 8 4 > 30 O 3.62200 * 86.30250 * 86.90500 * 8 4 7 > 31 H .95710 * 149.66550 * -164.72210 * 30 8 4 > 32 H .95710 * 73.25350 * 105.03760 * 30 8 4 > 33 O 2.45040 * 79.49190 * -135.76100 * 14 7 4 > 34 H .95710 * 71.68130 * -132.22810 * 33 14 7 > 35 H .95710 * 133.33670 * 134.86490 * 33 14 7 > 36 O 2.09870 * 138.61030 * -6.44240 * 32 30 31 > 37 H .95710 * 143.42860 * -131.76910 * 36 32 30 > 38 H .95710 * 102.97310 * 6.16200 * 36 32 30 > 39 O 2.43220 * 115.47740 * 93.83630 * 10 2 9 > 40 H .95710 * 73.03260 * -66.76660 * 39 10 2 > 41 H .95710 * 32.09440 * 124.75630 * 39 10 2 > 42 O 2.46610 * 138.92780 * 124.08390 * 5 1 6 > 43 H .95710 * 125.63330 * -23.59280 * 42 5 1 > 44 H .95710 * 114.60380 * 108.28320 * 42 5 1 > 45 O 3.27860 * 91.79320 * -146.02370 * 13 6 1 > 46 H .95710 * 94.41880 * 9.62620 * 45 13 6 > 47 H .95710 * 84.66390 * -94.57590 * 45 13 6 > 48 O 2.75290 * 90.28310 * -55.47400 * 27 8 4 > 49 H .95710 * 3.79070 * -31.97220 * 48 27 28 > 50 H .95710 * 107.52010 * -69.99370 * 48 27 28 > 51 O 3.13600 * 117.35860 * -25.66320 * 33 14 7 > 52 H .95710 * 118.77810 * 152.23300 * 51 33 35 > 53 H .95710 * 14.45760 * 142.15930 * 51 33 35 > 54 O 2.98100 * 80.96320 * -108.93120 * 29 27 28 > 55 H .95710 * 51.61470 * -16.47660 * 54 29 27 > 56 H .95710 * 67.41590 * -149.00140 * 54 29 27 > 57 O 1.85230 * 160.64550 * -91.24480 * 46 45 47 > 58 H .95710 * 116.63140 * 105.04630 * 57 46 45 > 59 H .95710 * 138.83890 * -76.29790 * 57 46 45 > 60 O 2.80050 * 132.14100 * 119.42860 * 7 4 8 > 61 H .95710 * 102.93820 * 77.53850 * 60 7 14 > 62 H .95710 * 108.84030 * -171.96190 * 60 7 14 > 63 O 1.83880 * 172.58340 * -47.59070 * 19 18 20 > 64 H .95710 * 99.62530 * 9.16330 * 63 19 18 > 65 H .95710 * 118.24220 * 121.48200 * 63 19 18 > 66 O 1.89140 * 161.29240 * -118.36700 * 37 36 38 > 67 H .95710 * 102.15610 * -82.13490 * 66 37 36 > 68 H .95710 * 142.44550 * 143.36200 * 66 37 36 > 69 O 2.84310 * 105.90350 * -63.80740 * 51 33 35 > 70 H .95710 * 105.67290 * -36.14890 * 69 51 53 > 71 H .95710 * 12.06240 * 50.01470 * 69 51 53 > 72 O 2.56480 * 155.31730 * -149.66910 * 23 21 22 > 73 H .95710 * 110.75550 * 74.70700 * 72 23 21 > 74 H .95710 * 85.52560 * -29.13720 * 72 23 21 > 75 O 2.72120 * 126.63700 * 84.12300 * 54 29 27 > 76 H .95710 * 7.01450 * -56.03410 * 75 54 55 > 77 H .95710 * 111.50650 * -61.26930 * 75 54 55 Pay attention to atoms 18, 24 and 63. Angles, you've used are very close to straight line (>170 degrees). If you can't or don't want to change file with internal coordinates, you have to change the atoms, which 18th, 24th and 63th atoms are bound to. This will force Hyperchem to produce different NA,NB and NC set, so the problem is likely to disappear. >Thanks for your help. Asking a question certainly can't hurt ;-) >Kay Kreidler >Department of Inorganic and Strutural Chemistry I >Heinrich-Heine-University Duesseldorf >Universitaetsstr. 1 >40225 Duesseldorf >Germany >Phone: ++49-211-81-13140 >FAX: ++49-211-81-13085 >Email: kreidler@uni-duesseldorf.de Andrey -- Andrey Khavryutchenko -- C++, Unix, Networking, Computational Chemistry, Nanotech -- akhavr@compchem.kiev.ua From dsmith@debye.dasgroup.com Fri Feb 9 10:26:45 1996 Received: from cool95.third-wave.com for dsmith@debye.dasgroup.com by www.ccl.net (8.6.10/950822.1) id KAA20348; Fri, 9 Feb 1996 10:16:15 -0500 Received: from mailer ([206.31.47.69]) by cool95.third-wave.com (Netscape Mail Server v1.1) with SMTP id AAA125 for ; Thu, 8 Feb 1996 22:16:46 +0000 X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: dsmith@debye.dasgroup.com (Doug Smith) Subject: New Address: Online Again! Date: Thu, 8 Feb 1996 22:16:46 +0000 Message-ID: <19960208221646507.AAA125@mailer> Well, I am online again. The new email address, as well as the rest of my contact information, is shown in the .sig file below. Thanks for all your patience. Doug -- Douglas A. Smith, Ph.D., President and CEO voice: (814) 262-9091 The DASGroup, Inc. fax: (814) 262-9337 325 Beaver Court email: dsmith@debye.dasgroup.com Johnstown, PA 15905-1801 From eldbjorg@chem.uit.no Fri Feb 9 11:41:47 1996 Received: from kvikk.uit.no for eldbjorg@chem.uit.no by www.ccl.net (8.6.10/950822.1) id LAA21541; Fri, 9 Feb 1996 11:33:46 -0500 Received: from trypsin.chem.uit.no (trypsin.Chem.Uit.No [129.242.24.101]) by kvikk.uit.no (8.7.3/8.7.1) with SMTP id RAA24972 for ; Fri, 9 Feb 1996 17:33:45 +0100 (MET) Received: by trypsin.chem.uit.no (911016.SGI/ABaa-2.0mini) id AA02316; Fri, 9 Feb 96 18:05:21 +0100 Date: Fri, 9 Feb 96 18:05:21 +0100 From: eldbjorg@chem.uit.no (Eldbjoerg S. Heimstad) Message-Id: <9602091705.AA02316@trypsin.chem.uit.no> To: chemistry@www.ccl.net Subject: CHARMM and H-bond analysis I have been using the commercial QUANTA interface to CHARMM to calculate the time evolution of hydrogen bonds between different parts of the protein as ' protein-water', helices-water' hydrogen bonds etc. Does any of you have experience with CHARMm/CHARMM standalone to do the same things. I am asking since some of my simulated system have over 20000 atoms. Thanks in advance, ####################################################### # Eldbjoerg Sofie Heimstad # # Protein Crystallography Group # # University Of Tromsoe, IMR # # 9037 Tromsoe, NORWAY phone: +47-776-45706 # # +47-776-44737 # # fax : +47-776-44765 # # E-mail: Eldbjorg.Heimstad@chem.uit.no # # URL: http://www.chem.uit.no/KJEMI/heimstad.html # ####################################################### From S.P.Gurden@Bristol.ac.uk Fri Feb 9 12:26:47 1996 Received: from dira.bris.ac.uk for S.P.Gurden@Bristol.ac.uk by www.ccl.net (8.6.10/950822.1) id MAA22110; Fri, 9 Feb 1996 12:14:13 -0500 Received: from mail.bris.ac.uk by dira.bris.ac.uk with SMTP (PP); Fri, 9 Feb 1996 17:11:45 +0000 Received: from pc232 (pc232.chm.bris.ac.uk [137.222.40.232]) by mail.bris.ac.uk (8.7.3/8.7.3) with SMTP id RAA04087 for ; Fri, 9 Feb 1996 17:11:37 GMT Date: Fri, 9 Feb 1996 17:11:36 GMT From: "Stephen P. Gurden" Subject: C routine to determine the point group of a molecule To: CHEMISTRY@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII I am looking for a C routine to determine the point group of a molecule. If anyone has such a procedure, or knows of a site where I can acquire one, could they please let me know? If there is sufficient interest, I will summarise to the list. ================ Steve Gurden, Bristol Chemometrics Group, School of Chemistry, University of Bristol, Cantock's Close, BRISTOL GB-BS8 1TS Tel: +44 (0)117 9289000 extn. 4421 e-mail: S.P.Gurden@bris.ac.uk From /G=Matthew/S=Harbowy/OU=LIPTONUS-EC02/O=TMUS.TJL/@LANGATE.gb.sprint.com Fri Feb 9 12:41:47 1996 Received: from merit-mx1.telemail.net for /G=Matthew/S=Harbowy/OU=LIPTONUS-EC02/O=TMUS.TJL/@LANGATE.gb.sprint.com by www.ccl.net (8.6.10/950822.1) id MAA22203; Fri, 9 Feb 1996 12:31:05 -0500 From: X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Fri, 9 Feb 1996 09:50:00 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Fri, 9 Feb 1996 09:50:00 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Fri, 9 Feb 1996 09:50:00 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Fri, 9 Feb 1996 09:50:00 -0500 Date: Fri, 9 Feb 1996 09:50:00 -0500 X400-Originator: /G=Matthew/S=Harbowy/OU=LIPTONUS-EC02/O=TMUS.TJL/@LANGATE.gb.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Fri Feb 9 09:50:17 199600] Original-Encoded-Information-Types: ia5-text,undefined X400-Content-Type: P2-1984 (2) Content-Identifier: CCL:M:problems w Message-ID: <"Fri Feb 9 09:50:17 199600*/G=Matthew/S=Harbowy/OU=LIPTONUS-EC02/O=TMUS.TJL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry@www.ccl.net Subject: CCL:M:problems with MOPAC93 and "real! water molecules MIME-version: 1.0 Content-type: multipart/mixed; boundary="Db32Vzu71tF8idFZ6G16VCCGX0vHoOsr" --Db32Vzu71tF8idFZ6G16VCCGX0vHoOsr Content-type: text/plain; charset="us-ascii" ---------------------------- Forwarded with Changes --------------------------- From: chemistry-request@www.ccl.net at INTERNET Date: 2/8/96 5:12PM *To: chemistry@ccl.net at INTERNET cc: Matthew Harbowy at LIPTONUS-EC02 Subject: CCL:M:problems with MOPAC93 and "real! water molecules ------------------------------------------------------------------------------- --Db32Vzu71tF8idFZ6G16VCCGX0vHoOsr Content-type: text/plain; charset="us-ascii" Add the keyword XYZ. Since you're not 'fixing' any of the bonds or angles, I don't see why XYZ would be a problem. matt ______________________________ Forward Header __________________________________ Subject: CCL:M:problems with MOPAC93 and "real! water molecules Author: chemistry-request@www.ccl.net at INTERNET Date: 02/08/96 5:12 PM RFC-822-Headers: X-Mailer: ELM [version 2.4 PL21] Errors-To: ccl@www.ccl.net Precedence: bulk --Db32Vzu71tF8idFZ6G16VCCGX0vHoOsr Content-type: application/octet-stream Content-transfer-encoding: base64 RGVhciBuZXR0ZXJzIQ0KDQpJIGhhdmUgYSBwcm9ibGVtIHdpdGggTU9QQUM5MyAoUmV2aXNpb24g Tm8uIDIpLiBJIGFtIGRvaW5nIGNhbGN1bGF0aW9ucyBvbg0Kb3JnYW5pYyBhY2lkcyBhbmQgdGhl aXIgY29ycmVzcG9uZGluZyBhbmlvbnMgaW4gYXF1ZW91cyBzb2x1dGlvbi4gDQpCZWNhdXNlIG9m IHRoZSBhYmlsaXR5IG9mIHRoZSBtb2xlY3VsZXMgdG8gZm9ybSBpbnRlci9pbnRyYW1vbGVjdWxh ciBoeWRyb2dlbiANCmJvbmRzIEkgd291bGQgbGlrZSBub3QgdG8gY2FsY3VsYXRlIHRoZW0gd2l0 aCBhIGNvbnRpbnV1bSBtb2RlbCBvZiBzb2x2YXRpb24uDQpJIGFkZGVkIGFwcHJveC4gMzAgcmVh 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