[gmx-users] Re: trjconv help
Mark.Abraham at anu.edu.au
Fri Oct 26 11:53:28 CEST 2007
sarbani chattopadhyay wrote:
> I had run MD simulations where the output control parameters were
> nstvout= 1000
> Due to this the '.trr' file is very large. I want to compress this file
> so that
> xyz coordinates are stored every 1000 steps,
> velocity is stored every 250000 steps and
> energy every 1000 steps.
The usual way to do this kind of thing is with nstxtcout < nstenergy <
nstvout = nstxout. See
> The timestep is .002ps.
> I will have to use the 'trjconv' file,but will it be possible to do it
> in one single command as
> the frequency of storing the xyz coordinates,velocity and energy are
> I think Compressing the files using 'skip' will not be of much help .
There are options to trjconv that will be useful for suppressing output
of velocities and/or forces, see trjconv -h. Anyway, you will not be
able to do this operation in one invocation of trjconv, and you will not
end up with a single trajectory either.
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