From asmellie@combichem.com Wed Aug 5 12:01:13 1998 Received: from hermes.combichem.com (hermes.combichem.com [207.158.48.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA12171 Wed, 5 Aug 1998 12:01:13 -0400 (EDT) Received: from combichem.com ([207.158.46.99]) by hermes.combichem.com (Post.Office MTA v3.1.2 release (PO205-101c) ID# 0-49457U200L100S0) with ESMTP id AAA308; Wed, 5 Aug 1998 08:56:50 -0700 Message-ID: <35C8802F.EB4870ED@combichem.com> Date: Wed, 05 Aug 1998 08:54:23 -0700 From: asmellie@combichem.com (Andrew Smellie) X-Mailer: Mozilla 4.04 [en] (WinNT; I) MIME-Version: 1.0 To: ccl Subject: CCL: recommendations for an MM force field Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Deal CClers, I'm looking for recommendations for a molecular mechanics force field for use in a modelling package that measures relative energies of conformations of small biomolecules. Some desirable properties of such a force field are: (1) Parameterized widely (i.e. has parameters for all common organic element types (H,C,N,O,S,P,F,Cl,Br,I) and their internal coordinates (bonds, angles, torsions,vdw etc) (2) Has relatively few atom types. (3) Is publically available, or available at low cost (4) Has been validated on a large set of diverse compounds I will be happy to summarize the responses. Thank you for your help in this, Andrew Smellie -- Dr. Andrew Smellie, CombiChem Inc. 1804 Embarcadero Road, Palo Alto, CA 94303 Phone: (650)-842-0560 FAX: (650-842-0575 email: asmellie@combichem.com