----- Original Message ----- From: Sheyore Omovie <[EMAIL PROTECTED]> Date: Monday, February 11, 2008 2:04 am Subject: RE: [gmx-users] non bonded interactions To: Discussion list for GROMACS users <[email protected]>
> > Hi Xavier, > I get your point. Perhaps I should just state what I want to do. > I am trying to get a no interaction reference state for my main > simulation. i.e wherein the atoms will behave like ideal gas > spheres (excluded volume would not be affected). leaving the > dispersion term in vdw and turning off all other non bonded may > accomplished this, I guess this is not possible. Well, turning off all nonbonded interactions just won't achieve this. You might be able to hack a solution by removing the charges in your topology and either editing the L-J interaction, or using a tabulated potential, but you'll have to investigate chapters 4 and 5 of the manual thoroughly for this. 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
