From owner-chemistry@ccl.net Sun May 17 00:51:00 2009 From: "Alfredo tlahuice tlahuicef#%#verizonmail.com" To: CCL Subject: CCL:G: Which functional for C60TiH2 Message-Id: <-39335-090516200601-13362-n/neTkqthkc5jxkRZn0YuQ(-)server.ccl.net> X-Original-From: "Alfredo tlahuice" Date: Sat, 16 May 2009 20:05:57 -0400 Sent to CCL by: "Alfredo tlahuice" [tlahuicef%a%verizonmail.com] Hello there. Im trying to optimize a C60 compound where the Ti is attach to a C60 framework and two H atoms. I was using the following comands on G03: # B3LYP/6-31G(d) opt=tight symm=follow but i got an error message: (?A) (?A) (B2) (B2) (?A) (?A) (B2) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.20D-02 ExpMax= 4.32D+04 ExpMxC= 6.48D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. EnCoef did 4 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Any advice? Thanks From owner-chemistry@ccl.net Sun May 17 01:39:00 2009 From: "hirdesh kumar hirdeshs8|-|gmail.com" To: CCL Subject: CCL: Software for hydrophobic interaction calculation Message-Id: <-39336-090517013549-22472-6hgIRLTauDmQzBOHDi/flQ[*]server.ccl.net> X-Original-From: hirdesh kumar Content-Type: multipart/alternative; boundary=000e0cd4d91ec4fad8046a150ad8 Date: Sun, 17 May 2009 11:05:14 +0530 MIME-Version: 1.0 Sent to CCL by: hirdesh kumar [hirdeshs8 _ gmail.com] --000e0cd4d91ec4fad8046a150ad8 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi All, I am looking for a software which can calculate the hydrophobic interactions between protein ligand complex. Can anyone name me any? -- --000e0cd4d91ec4fad8046a150ad8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi All,
I am looking for a software which can calculate the hydrophobic interactions between protein ligand complex.
Can anyone name me any?

--

--000e0cd4d91ec4fad8046a150ad8-- From owner-chemistry@ccl.net Sun May 17 10:27:01 2009 From: "Tim Pyrkov pyrkov|,|nmr.ru" To: CCL Subject: CCL: Software for hydrophobic interaction calculation Message-Id: <-39337-090517074118-16523-rXdqdtMnKkLZzJg9IdbP4A ~ server.ccl.net> X-Original-From: Tim Pyrkov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 17 May 2009 15:07:22 +0400 MIME-Version: 1.0 Sent to CCL by: Tim Pyrkov [pyrkov=nmr.ru] Hi, We are investigating the role of hydrophobic interactions in receptor-ligand binding and we use the Molecular Hydrophobicity Potential (MHP) method for that. To facilitate its use inside and outside our Lab we have recently launched a web-service for hydrophobic calculations: http://model.nmr.ru/platinum/ Tim. hirdesh kumar hirdeshs8|-|gmail.com writes: > Hi All, > I am looking for a software which can calculate the hydrophobic > interactions between protein ligand complex. > Can anyone name me any? > > -- > From owner-chemistry@ccl.net Sun May 17 13:03:00 2009 From: "Elaine Meng meng(!)cgl.ucsf.edu" To: CCL Subject: CCL: Software for hydrophobic interaction calculation Message-Id: <-39338-090517113408-28232-Yxw+TbICoolYACzTpYLSPQ~~server.ccl.net> X-Original-From: "Elaine Meng" Date: Sun, 17 May 2009 11:34:05 -0400 Sent to CCL by: "Elaine Meng" [meng===cgl.ucsf.edu] Hi, You may want to take a look at "hint," Hydropathic INTeractions: http://www.edusoft-lc.com/hint/ Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco From owner-chemistry@ccl.net Sun May 17 14:50:00 2009 From: "Hossein Fallah-Bagher-Shaidaei hossfallah(_)gmail.com" To: CCL Subject: CCL: =?windows-1252?Q?Second_Announcement=3A_ICCMSE_2009_=96_=93Aromaticity_?= =?windows-1252?Q?Symposium=94=2DCrete_=28Greece=29?= Message-Id: <-39339-090517114710-29261-Oydb0dV5YFFDWwXl18D+MA[A]server.ccl.net> X-Original-From: Hossein Fallah-Bagher-Shaidaei Content-Type: multipart/alternative; boundary=0016e6d32a1b4c0e6b046a1d29b0 Date: Sun, 17 May 2009 19:46:26 +0430 MIME-Version: 1.0 Sent to CCL by: Hossein Fallah-Bagher-Shaidaei [hossfallah..gmail.com] --0016e6d32a1b4c0e6b046a1d29b0 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Colleague I=92m pleased to inform you that a symposium entitled: "*Aromaticity*- Dedicated to Professor Dr. Paul von Ragu=E9 Schleyer on the occasion of his 80th birthday=94 will be held at 7th International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009), Crete , Greece , 29 September-03 October 2009. The symposium is ideal for presenting your latest and best research on the applications of Structural, Energetic, Magnetic and other criteria to evaluate Aromaticity of organic and inorganic compounds and nanostructures. Furthermore, other aspects of Quant= um Chemistry and Applications of Density Functional Theory, Advances in the synthesis of novel aromatic systems and study of their properties by experimental physical techniques will also be covered. All are warmly invited to participate. Please submit your one page abstract to my email address: hossfallah:yahoo.com More information about the symposium (entitled symposium 10) is now available at the conference homepage: http://www.iccmse.org/Sessions_Minisymposia.htm If there is any further questions feel free to ask me. Looking forward to seeing you in Crete My personal best wishes Organizer of the Symposium Dr. Hossein Fallah-Bagher-Shaidaei Associate Professor of Organic Chemistry Department of Chemistry Islamic Azad University-Rasht Branch Rasht, IRAN P. O. Box 41335-3516 Email: hossfallah:yahoo.com --0016e6d32a1b4c0e6b046a1d29b0 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable

Dear Colleague

=A0

I=92m=A0pleased to inform yo= u that a symposium entitled: <= /p>

=A0
"= Aromaticity- Dedicated to Professor Dr. Paul von Ragu=E9 = Schleyer on the occasion of his 80th birthday=94<= /span>

=A0

will be held at 7th International Conference of Computational Methods in Scie= nces and Engineering 2009 (ICCMSE 2009), C= rete , Greece , 29 September-03 October 2009.

The symposium is ideal for p= resenting your latest and best research on the applications of Structural, = Energetic, Magnetic and other criteria to evaluate Aromaticity of organic and
inorganic compounds and nanostructures. Furthermore, ot= her aspects of Quantum Chemistry and Applications= of Density Functional Theory, Advances in the sy= nthesis of novel aromatic systems and study of their properties by experime= ntal physical techniques will also be covered.
All are warmly invited to participate. Please submit your one page abstract= to my email address:


=A0

hossfallah:= yahoo.com


More information about t= he symposium (entitled symposium 10) is=A0 now available at=A0the conferenc= e homepage:


=A0

http://www.iccmse.org/Sessions_= Minisymposia.htm

=A0

If there is any=A0further qu= estions feel free to ask me. <= /p>

=A0

Looking forward to seeing yo= u in Crete

My personal best wishes


Organizer of the Symposium
Dr. Ho= ssein Fallah-Bagher-Shaidaei
Associate Professor of Organic Chemistry
Department of Chemistry=
Islamic Azad University-Rasht Branch
Rasht, IRAN
P. O. Box 41335-3516
E= mail: hossfallah:yahoo.com
 --0016e6d32a1b4c0e6b046a1d29b0--