In conf.gro? It will change only the first steps but will not change the direction of the system evolution.
As I understand, the topicstarter wanted to perform the simulation "backwards"... Vitaly 2008/8/21 Jochen Hub <[EMAIL PROTECTED]>: > Vitaly Chaban wrote: >>> >>> I wanted to perform some simulations backward and forward in time (for >>> transition path sampling ). If I specify a negative value for 'dt' in the >>> mdp file, would that work for backward integration of the equations of >>> motion ? >>> > > You could also invert the initial velocities. Shouldn't that be the same as > using a negative dt ? > > jochen > > -- > ************************************************ > Dr. Jochen Hub > Max Planck Institute for Biophysical Chemistry > Computational biomolecular dynamics group > Am Fassberg 11 > D-37077 Goettingen, Germany > Email: jhub[at]gwdg.de > Tel.: +49 (0)551 201-2312 > ************************************************ > -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda sq., 4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban _______________________________________________ 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
