Using a negative 'dt' in the mdp file does not not seem to cause any simulation problems (tested on a waterbox- doesn't crash). I am not sure if the system is evolving backwards in time though. I am not sure how to check that.
But I think, all I require is that the equations of motion be integrated backwards. The ensemble of trajectories which will end up in one state A (an attractor) when integrated backwards and in state B (another attractor) when integrated forwards will be the ensemble I need for transition path sampling. Sumanth N Jamadagni Graduate Student Isermann Dept of Chemical and Biological Engg Rensselaer Polytechnic Institute [EMAIL PROTECTED] (Cell)518-598-2786 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
