From chemistry-request@server.ccl.net Mon Apr 3 14:51:31 2000 Received: from hermes.bmc.uu.se (hermes.bmc.uu.se [130.238.39.159]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA18055 for ; Mon, 3 Apr 2000 14:51:30 -0400 Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (Post.Office MTA v3.5.3 release 223 ID# 0-62649U1500L1000S0V35) with SMTP id se; Mon, 3 Apr 2000 20:52:54 +0200 Received: from zorn.bmc.uu.se by alpha2.bmc.uu.se (5.65v3.2/1.1.10.5/07Jan00-1145AM) id AA23212; Mon, 3 Apr 2000 20:51:31 +0200 Date: Tue, 4 Apr 2000 00:11:56 +0200 (CEST) From: David van der Spoel X-Sender: spoel@zorn.bmc.uu.se To: wibke@theochem.uni-duesseldorf.de Cc: CHEMISTRY@ccl.net Subject: solvate Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Such a program "genbox" comes with the GROMACS set: http://md.chem.rug.nl/~gmx (and probably with many other MD packages). genbox supports rectangular and triclinic boxes (which basically means all periodic boxes) as well as nonperiodic systems (solvent layer). The type of solvent is determined by your input file, and can be any organic molecule, or mixture thereof. Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++