From owner-chemistry@ccl.net Wed Oct 16 11:17:00 2013 From: "Victor Rosas Garcia rosas.victor]![gmail.com" To: CCL Subject: CCL: Please recommend me a free software for finding local minimum conf Message-Id: <-49250-131016105026-10194-AbueUFCfBgGVGrnFCU2s8Q:_:server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=047d7b4141769d982a04e8dcd1ba Date: Wed, 16 Oct 2013 09:50:13 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor : gmail.com] --047d7b4141769d982a04e8dcd1ba Content-Type: text/plain; charset=ISO-8859-1 Dear Lan, If I correctly understand you, Gabedit may be of help. It has a facility for conformational analysis by molecular dynamics, and it pre-optimizes the resulting structures my molecular mechanics. You can get the software from: http://gabedit.sourceforge.net/ Hope this helps Victor 2013/10/15 Youzhao Lan lyzhao() zjnu.cn > > Sent to CCL by: "Youzhao Lan" [lyzhao##zjnu.cn] > Dear Dr. Chaban, > Thanks for your help. Yes, I want to have some initial geometries. > But I hope these geometries have been automatically pre-optimized by fast > methods such as molecular mechanism. > > Best > Lan. > > > ----------------------------------------------------------------------------- > --- > > 2013-10-16 07:54:13 > > > From: Dr. Vitaly Chaban vvchaban,,gmail.com > Date: 2013-10-16 00:28 > To: Lan, Youzhao > Subject: CCL: Please recommend me a free software for finding local minimum > conforma > > Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban_._gmail.com] > it is pretty unclear what you want this software to do? should it > generate initial geometries for further optimization? then it is > probably faster to do by hand. > > Dr. Vitaly V. Chaban> > > --047d7b4141769d982a04e8dcd1ba Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Lan,
If I correctly understa= nd you, Gabedit may be of help.=A0 It has a facility for conformational ana= lysis by molecular dynamics, and it pre-optimizes the resulting structures = my molecular mechanics.
You can get the software from:
http://gabedit.sourceforge.net/

Hope this helps
Victor


2013/10/15 Youzhao Lan lyzhao() zjnu.cn <owner-chemistry(!)ccl.net>
zjnu.cn]
Dear Dr. Chaban,
Thanks for your help. Yes, I want to have some initial geometries.
But I hope these geometries have been automatically pre-optimized by fast methods such as molecular mechanism.

Best
Lan.

---------------------------------------------------------------------------= --
---

2013-10-16 =A007:54:13

> From: Dr. Vitaly Chaban vvchaban,,gmail.com
Date: 2013-10-16 00:28
To: Lan, Youzhao
Subject: CCL: Please recommend me a free software for finding local minimum=
conforma

Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban_._gmail.com]
it is pretty unclear what you want this software to do? should it
generate initial geometries for further optimization? then it is
probably faster to do by hand.

Dr. Vitaly V. Chaban



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