[gmx-users] CHARMM-->GROMACS

Eric Jakobsson jake at ncsa.uiuc.edu
Wed Feb 12 20:32:38 CET 2003

Since CHARMM is a commercial code, you might need to ask the developers' 
permission on that.    It's too bad everything isn't open source.


At 04:51 PM 2/11/2003 +0100, you wrote:

>Dear All,
>have anyone tried to include CHARMM into GROMACS? We have been converting
>CHARMM forcefield and next step is to add the subroutine for Urey-Bradley
>to the GROMACS program. I would like to start by adding a code to the
>force.c  subroutine, is it the right way?
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Eric Jakobsson, Ph.D.
Professor, Department of Molecular and Integrative Physiology, and of 
Senior Research Scientist, National Center for Supercomputing Applications
Professor, Beckman Institute for Advanced Science and Technology
4021 Beckman Institute, mc251
405 N. Mathews Avenue
University of Illinois, Urbana, IL 61801
ph. 217-244-2896       fax 217-244-2909

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