From gl@beta.mdy.univie.ac.at Tue Sep 28 18:08:35 1993 Message-Id: <199309281742.AA26407@oscsunb.ccl.net> From: Gerald Loeffler To: CHEMISTRY@ccl.net Subject: force fields for biomolecules Date: Tue, 28 Sep 93 17:58:30 MEZ Dear Chemist! We have been using the GROMOS force field implemented in the program gromos itself and in a home-made program for the MD-simulation of proteins in water for a long time. Since I consider this force field somewhat dated by now, I am asking you for your experience with FORCE FIELDS FOR BIOMOLECULES. I would very much appreciate answers to the following questions: 1) what is the force field you would recommend and which program you are using implements this force field 2) why would you recommend this force field - e.g. are there published comparisons between different force fields? 3) is source code for a program using this force field available? What I ideally would like to get is a reference to a paper describing the force field in detail and a 'sample implementation' by the developers of the force field including source code. Using that I will probably write a program that uses this force field on my own, since we are usually doing a lot of algorithmic tuning. I THANK YOU VERY MUCH FOR YOUR RESPONSES IN ADVANCE, Gerald -- +------------------------+ +-----------------------------------+ |Gerald Loeffler | |Theoretical Biochemistry Group | |gl@beta.mdy.univie.ac.at| |Department of Theoretical Chemistry| +------------------------+ |University of Vienna | +-----------------------------------+ +--------------------------------------------------------------------------+ |Institut fuer Theoretische Chemie und Strahlenchemie der Universitaet Wien| |Arbeitsschwerpunkt Theoretische Biochemie | |Waehringerstrasse 17/Erdgeschoss | |A-1090 Wien, Austria | +--------------------------------------------------------------------------+