I have had limited success with the = Monte Carlo method. I use a SYBYL routine = that randomly tweaks torsional angles in its search of conformational space. = This module has the following virtue. One can include all dihedral angles in the = search set or one can perform the search over a limited but relevant set. Also, = have you considered the distance geometry algorithm of Crippen? If you = molecule has chiral centers, you’ll want to use the modification of Jeff Blaney = that preserves chirality.

Wayne E. = Steinmetz

Carnegie Professor of = Chemistry

Woodbadge Course = Director

Chemistry = Department

Pomona College

645 North College = Avenue

Claremont, California 91711-6338

USA

phone: = 1-909-621-8447

FAX: = 1-909-607-7726

Email: = wsteinmetz**pomona.edu

WWW: = pages.pomona.edu/~wsteinmetz

From: = owner-chemistry**ccl.net [mailto:owner-chemistry**ccl.net]
Sent: Friday, May 18, = 2007 8:18 AM
To: Wayne Steinmetz
Subject: CCL: = Conformation search with Monte Carlo = method

Hello, everyone:

I am trying to find the global stable conformation of a complex structure.

Systematic search did not work due to too many rotable = bonds.

So I want to try Monte Carlo = method.

Can any one tell me how to apply this method and is there any = free software to run?

I will be greatly appreciate your = help!

Jian

------------------------------------------------------------- This message has been scanned by Postini anti-virus software. =0D ------_=_NextPart_001_01C79B08.7F56594A-- From owner-chemistry@ccl.net Sun May 20 16:13:00 2007 From: "Hunter, Ken ken.hunter[*]uleth.ca" To: CCL Subject: CCL:G: CCL question about Locally dense basis sets (LDBS) Message-Id: <-34311-070520161004-28512-uP7lEtBqZDXMJ09U9u6PPA[-]server.ccl.net> X-Original-From: "Hunter, Ken" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C79B15.C371F703" Date: Sun, 20 May 2007 13:33:37 -0600 MIME-Version: 1.0 Sent to CCL by: "Hunter, Ken" [ken.hunter:+:uleth.ca] This is a multi-part message in MIME format. ------_=_NextPart_001_01C79B15.C371F703 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I want to use the locally dense basis set approach for the first time with three levels of accuracy (DZVP, 3-21G, and STO-3G). In order to use this approach with Gaussian 03 does one need to use the Gen keyword and specifically indicate the basis set for each atom or is there a way to indicate basis set for a group of atoms or is there a more efficient way of running the calculation? Is the LDBS approach similar to ONIOM in the designation of layers? Any advice would be greatly appreciated.=20 =20 Ken Hunter ------_=_NextPart_001_01C79B15.C371F703 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

I want to use the locally dense basis set approach = for the first time with three levels of accuracy (DZVP, 3-21G, and STO-3G). = In order to use this approach with Gaussian 03 does one need to use the Gen = keyword and specifically indicate the basis set for each atom or is there a way to = indicate basis set for a group of atoms or is there a more efficient way of = running the calculation? Is the LDBS approach similar to ONIOM in the = designation of layers? Any advice would be greatly appreciated. =

Ken Hunter

------_=_NextPart_001_01C79B15.C371F703-- From owner-chemistry@ccl.net Sun May 20 22:36:00 2007 From: "David J Anick david.anick : rcn.com" To: CCL Subject: CCL: electron solvation Message-Id: <-34312-070520222806-20099-R0uJMP4+b0vJ5UAmDkAhgw=-=server.ccl.net> X-Original-From: "David J Anick" Date: Sun, 20 May 2007 22:28:02 -0400 Sent to CCL by: "David J Anick" [david.anick[a]rcn.com] Dear CCL, I am becoming interested in ab initio studies of the solvated electron in water. In articles I see references to a basis called 6-311++G**(s,p) or 6-31(1+,3+)G**, where 6-311++G** is supplemented with ultra-diffuse basis functions. Would someone be willing to send me this basis (for H and O) or give a reference where numerical parameters for the ultra-diffuse basis functions can be found? Appreciatively, David Anick david.anick[-]rcn.com