[gmx-users] changing the velocity in trajectory file
lutz.maibaum at gmail.com
Tue Nov 30 06:41:53 CET 2010
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.
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