From steve@carbo.chem.binghamton.edu Mon Feb 13 14:39:43 1995 Received: from carbo.chem.binghamton.edu for steve@carbo.chem.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id OAA01771; Mon, 13 Feb 1995 14:31:06 -0500 Received: by carbo.chem.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for chemistry@ccl.net id AA04549; Mon, 13 Feb 95 14:29:30 -0500 Date: Mon, 13 Feb 1995 14:19:43 -0500 (EST) From: Steven Schafer Subject: Q: SYBYL & Solvaetd Dynamics To: chemistry@ccl.net Cc: sybyl@extreme.chem.rpi.edu Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Do any of you Sybyl users know if there is a way that you can minimize the disk space required for a solvated dynamics run by storing only the data for the solvated molecule? I am interested only in the conformational changes in the solvated molecule and do not care about the included water molecules. Also I dump the coordinate file to calculate the optical rotation of the solvated molecule, and the waters make it very slow to read threw the dumped file. Thanks in advance, Steven E. Schafer S.U.N.Y. Binghamton Chemistry Department http://chemiris.chem.binghamton.edu:8080 Binghamton, New York USA