From owner-chemistry@ccl.net Tue Nov 17 04:36:01 2009 From: "Abhinav Kumar abhinavmarshal[]gmail.com" To: CCL Subject: CCL:G: file l921.exe. in G03W Message-Id: <-40697-091117043332-22771-Tky9fw16z4WX+fs740W+yQ\a/server.ccl.net> X-Original-From: "Abhinav Kumar" Date: Tue, 17 Nov 2009 04:33:27 -0500 Sent to CCL by: "Abhinav Kumar" [abhinavmarshal^gmail.com] Dear All, I was trying to perform calculations using the functional RI-MP2 for weak interaction energy calculations using G03W. But after the scf covergence link died because no executable for file l921.exe. was found. I shall be grateful to anyone who can help me for that. Looking forward to hearing from all of you in anticipation. With regards. Abhinav Kumar Department of Chemistry Lucknow University Lucknow Email: abhinavmarshal===gmail.com From owner-chemistry@ccl.net Tue Nov 17 08:41:01 2009 From: "li_qiang_000739],[wuxiapptec.com li_qiang_000739],[wuxiapptec.com" To: CCL Subject: CCL: How to calculte LogD can be accepted by chemist? Message-Id: <-40698-091117062310-27976-zd5Ei9k+Niz3MufhMLxLzg:-:server.ccl.net> X-Original-From: "li_qiang_000739=wuxiapptec.com" Content-Language: zh-CN Content-Type: multipart/alternative; boundary="_000_0C00E3205F354F45876893243192C9953011E372CFCLUSTERCCR01p_" Date: Tue, 17 Nov 2009 18:51:16 +0800 MIME-Version: 1.0 Sent to CCL by: "li_qiang_000739]|[wuxiapptec.com" [li_qiang_000739]|[wuxiapptec.com] --_000_0C00E3205F354F45876893243192C9953011E372CFCLUSTERCCR01p_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear all, Who know some software which can calculte LogD? I find that some calculted = results aren't related with the experimental value. Thanks for advance! Qiang ________________________________ Save paper. Protect the environment. Print only when necessary. This e-mail transmission may contain confidential or legally privileged inf= ormation belonging to WuXi AppTec Co., Ltd. The content of this transmissio= n is intended only for the individual or entity named in the e-mail address= . If you are not the intended recipient, you are hereby notified that any d= isclosure, copying, distribution, or reliance upon the content of this e-ma= il is strictly prohibited. If you have received this e-mail transmission in error, please reply to sen= der so that we can arrange correct delivery. Then please delete this messag= e from your inbox. --_000_0C00E3205F354F45876893243192C9953011E372CFCLUSTERCCR01p_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Dear all,
 
Who = know some software which can calculte LogD? I find that some calc= ulted results aren't related with the experimental value.
=  
= Thanks for advance!=

Qiang

 

Save paper. Protect the envi= ronment. Print only when necessary.

This e-mail transmission ma= y contain confidential or legally privileged information belonging to WuXi = AppTec Co., Ltd. The content of this transmission is intended only for the = individual or entity named in the e-mail address. If you are not the intended recipient, you are hereby notified th= at any disclosure, copying, distribution, or reliance upon the content of t= his e-mail is strictly prohibited.

If you have received this e-mail transmission in error, please reply to sen= der so that we can arrange correct delivery. Then please delete this messag= e from your inbox.
 --_000_0C00E3205F354F45876893243192C9953011E372CFCLUSTERCCR01p_-- From owner-chemistry@ccl.net Tue Nov 17 09:51:01 2009 From: "Gustavo A Mercier gamercier!=!yahoo.com" To: CCL Subject: CCL: Thermochemistry with GAMESS-US Message-Id: <-40699-091117094843-9378-ee9Z4tw7a2KL1DO1P/sxVQ%a%server.ccl.net> X-Original-From: "Gustavo A Mercier" Date: Tue, 17 Nov 2009 09:48:39 -0500 Sent to CCL by: "Gustavo A Mercier" [gamercier/a\yahoo.com] Hi! I am computing some reduction potentials with GAMESS-US and need clarification on the following issues: 1) Does the G_tot term printed upon frequency analysis in the thermochemistry section already includes the zero point energy? Am I correct to assume that this term represents G(0-->298.15) for all degrees of freedom? 2) In the C-PCM computations for solvation, the last line printed that breaks down contributions from electrostatic, cavitation, dispersion, and repulsion energies represents the solvation energy where the cost of polarization is already included in the electrostatic term? 3) What combination of switches will compute the cavitation energy in the C-PCM model without engaging in the full computation of the electrsotatic terms? I've done the electrostatic part, but would like to get the cavitation energy. (I've skipped the dispersion and repulsion terms because these only work with RHF (as per manual) and I am using DFT. Thanks for your help! Gustavo Mercier gamercier,yahoo.com gumercie,bu.edu From owner-chemistry@ccl.net Tue Nov 17 11:24:01 2009 From: "aa aa . chemaxon.hu" To: CCL Subject: CCL: How to calculte LogD can be accepted by chemist? Message-Id: <-40700-091117112130-12513-wEW770naM9eXKv/+v00s3g^^^server.ccl.net> X-Original-From: aa Content-Type: multipart/alternative; boundary="------------010606080203040801050802" Date: Tue, 17 Nov 2009 17:21:14 +0100 MIME-Version: 1.0 Sent to CCL by: aa [aa!^!chemaxon.hu] This is a multi-part message in MIME format. --------------010606080203040801050802 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit HI Qiang, You can calculate logD (and many other properties) for single structures freely on this page . Notice you can tune predictions based on measured data and run batch but you need a licensed version. Again all software is free for academic use, see this page for free academic package signup. Cheers/Alex li_qiang_000739],[wuxiapptec.com li_qiang_000739],[wuxiapptec.com wrote: > Dear all, > > Who know some software which can calculte LogD? I find that > some calculted results aren't related with the experimental value. > > Thanks for advance! > > Qiang > > > > ------------------------------------------------------------------------ > Save paper. Protect the environment. Print only when necessary. > > This e-mail transmission may contain confidential or legally > privileged information belonging to WuXi AppTec Co., Ltd. The content > of this transmission is intended only for the individual or entity > named in the e-mail address. If you are not the intended recipient, > you are hereby notified that any disclosure, copying, distribution, or > reliance upon the content of this e-mail is strictly prohibited. > > If you have received this e-mail transmission in error, please reply > to sender so that we can arrange correct delivery. Then please delete > this message from your inbox. --------------010606080203040801050802 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit HI Qiang,

You can calculate logD (and many other properties) for single structures freely on this page. Notice you can tune predictions based on measured data and run batch but you need a licensed version. Again all software is free for academic use, see this page for free academic package signup.

Cheers/Alex

li_qiang_000739],[wuxiapptec.com li_qiang_000739],[wuxiapptec.com wrote:
Dear all,
 
Who know some software which can calculte LogD? I find that some calculted results aren't related with the experimental value.
 
Thanks for advance!

Qiang

 

Save paper. Protect the environment. Print only when necessary.

This e-mail transmission may contain confidential or legally privileged information belonging to WuXi AppTec Co., Ltd. The content of this transmission is intended only for the individual or entity named in the e-mail address. If you are not the intended recipient, you are hereby notified that any disclosure, copying, distribution, or reliance upon the content of this e-mail is strictly prohibited.

If you have received this e-mail transmission in error, please reply to sender so that we can arrange correct delivery. Then please delete this message from your inbox.
--------------010606080203040801050802--