Thanks for your reply Mark. George
-----Original Message----- From: [EMAIL PROTECTED] on behalf of Mark Abraham Sent: Mon 3/3/2008 1:24 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Electrostatic forces > Hello > > I am trying to extract the electrostatic part of the forces in a > trajectory. > The way I do it is by re-running the simulation and having "swiched-off" > the bonded and the LJ terms. Is this correct? Yeah, unless you've used restraints, disperson corrections or something else weird I can't think of now. Consider the contents of your .mdp file and whether the options you chose anything to the Hamiltonian - i.e. the energy evaluation - that you haven't already removed. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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