From chemistry-request: at :server.ccl.net Mon Jul 30 20:40:17 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6V0eG525848 for ; Mon, 30 Jul 2001 20:40:16 -0400 Received: from ultra.chem.ucsb.edu (ultra.chem.ucsb.edu [128.111.114.119]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id UAA18113 for ; Mon, 30 Jul 2001 20:40:15 -0400 (EDT) Received: from localhost (devleena&$at$&localhost) by ultra.chem.ucsb.edu (8.9.3+Sun/8.9.1) with ESMTP id RAA16349 for ; Mon, 30 Jul 2001 17:40:11 -0700 (PDT) Date: Mon, 30 Jul 2001 17:40:10 -0700 (PDT) From: Devleena Mazumder To: chemistry $#at#$ ccl.net Subject: Ca-parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Ccl'ers, I am new to the field of molecular dynamics. I was wondering whether anyone can help me regarding the calcium parameters. I wanted to know whether the ca-parameters(Roux et at) that are used by CHARMM, are dependent on the coordination number of the calcium in the enzyme, ie. whther the same parameters can be used for 6 or 7 or 8 coordination of Calcium or it has to be changed with the coordination number of Ca and how? Thanks, Devleena