[gmx-users] changing the velocity in trajectory file
Justin A. Lemkul
jalemkul at vt.edu
Mon Nov 29 15:38:01 CET 2010
sreelakshmi ramesh wrote:
> i am reading the velocities from trajectory file.so i dont want the
> maxwellain distribution of veloc thats y i have set gen_vel=no.
Generating velocities is the only way to get new ones to start independent
trajectories. Otherwise, you'd have to somehow manually hack your .trr file to
write new velocities manually. If your objective is to start 20 independent
trajectories, then "gen_vel = yes" in conjunction with not using your .trr file
sounds like the way to go.
> On Mon, Nov 29, 2010 at 7:32 PM, Baofu Qiao <qiaobf at gmail.com
> <mailto:qiaobf at gmail.com>> wrote:
> Why don't use different random (gen_vel =yes; gen_seed =-1 in .mdp
> file) seed to generate the velocity?
> On 11/29/2010 02:55 PM, sreelakshmi ramesh wrote:
> > Dear all,
> > could anybody help me out with the following issue.
> I have a
> > trajectory file.i have to used that file at a particular frame
> as the
> > input to continue the simulation and i need to use that file for 20
> > independent simulations.since the starting file for the 20
> simulations are
> > the same coordinate and velocity the 20 simulations are
> producing the same
> > output trajectory.so is there a way to change the velocity by a
> > value in the input trajectory file so that every time i can get a
> > trajectory from same input file.
> > reagrds,
> > sree.
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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