On Nov 29, 2010, at 8:52 PM, sreelakshmi ramesh wrote: > Lutz ya you are true but as you said how can i change the velocity for a > config every move as in TPS?since i have not done tps i have no idea abt this.
You can't, neither for TPS nor for FFS. I don't think Gromacs provides this functionality. You will have to write your own code that reads positions and velocities from a trajectory file, modifies the velocities, and writes positions and velocities to a file that Gromacs can use as an initial configuration. Alternatively, you can use a stochastic integrator (like Brownian dynamics) and set ld_seed to -1. This way, even identical initial configurations will result in different trajectories. -- Lutz -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
