[gmx-users] changing the velocity in trajectory file
sree.lakshmi at research.iiit.ac.in
Mon Nov 29 16:08:56 CET 2010
so if i use gen_vel = yes ad seed -1 i get diff traj.But what would happen
if read the postion and velocity from traj file(input file)
On Mon, Nov 29, 2010 at 8:08 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at
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