> > > 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.
No doubt, the integration itself will work. But will all the attendant algorithms work correctly while the system moves from more favourable state to less favourable ones? Just for interest, I started such run (dt = -0.001) for liquid acetonitrile box and after a few picoseconds obtained a series of pdb files and a complete crash. About transition path sampling... I don't know. :) -- 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
