From csron@wicc.weizmann.ac.il Tue Sep 5 04:28:15 1995 Received: from wishful.weizmann.ac.il for csron@wicc.weizmann.ac.il by www.ccl.net (8.6.10/950822.1) id EAA25942; Tue, 5 Sep 1995 04:27:22 -0400 Received: from wizard.weizmann.ac.il (wizard-gate.weizmann.ac.il [132.76.63.23]) by wishful.weizmann.ac.il (8.6.5/8.6.5) with ESMTP id KAA116045 for ; Tue, 5 Sep 1995 10:27:50 +0300 From: Ron Edgar Received: from localhost (csron@localhost) by wizard.weizmann.ac.il (8.6.5/8.6.5) id KAA53802 for chemistry@www.ccl.net; Tue, 5 Sep 1995 10:28:03 +0300 Message-Id: <199509050728.KAA53802@wizard.weizmann.ac.il> Subject: algorithms for basic molecule manipulations To: chemistry@www.ccl.net Date: Tue, 5 Sep 1995 10:28:03 +0300 (WET) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 1029 Dear Netters, I'm writing a C++ library to deal with atoms/molecules. In the good tradition of trying to avoid re-inventing the wheel I would appreciate any references (or source) to algorithms for basic operations which can be applied to groups of atoms defined in Cartesian OR fractional coordinate systems, e.g. torsion and "bend" angles, rotations along an arbitrary vector, etc. Also I would be interested in means of finding internal molecular symmetries for a given set of coordinates. Please reply directly to me, I will summarize to the group. Thanks, Ron -------------------------------------- ---------------------------------- Ron Edgar | email: csron@wicc.weizmann.ac.il Dept. of Materials & Interfaces | Voice: 972-8-342136 (work) The Weizmann Institute of Science | 972-8-472766 (home) Rehovot 76100 Israel | Fax : 972-8-344138 -------------------------------------- ----------------------------------