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 ?
Time does not run back. :) It's a bad idea.
I think it will work, but I'm not sure whether this is the best solution
to the problem of transition path sampling.
--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
_______________________________________________
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
