From owner-chemistry /at\ccl.net Tue Nov 11 08:40:01 2008
From: "Wojciech Gren wjgren^gmail.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: Reply for question regarding DlPoly free energy calcs along z-coord
Message-Id: <-38076-081111055617-3243-C0Vm9+15bPTuy9HbyStPPg|*|server.ccl.net>
X-Original-From: "Wojciech  Gren" <wjgren|gmail.com>
Date: Tue, 11 Nov 2008 05:56:13 -0500


Sent to CCL by: "Wojciech  Gren" [wjgren|,|gmail.com]
If you need to fix one of the atom coordinates in DlPoly, the best place is freeze subroutine, which deal with fixed atoms. The modification could be to make zero all velocities and forces in z-direction, and record the forces. We use similar method but developed it to be able also apply force to particular group of atoms and use any directions.

Wojtek