On Thu, Apr 16, 2015 at 10:14 AM, <gepaula.web.de> wrote:
>
> Hello,
>
> i have run a md simulation over 5 ns and wrote out a crd file. Now i
> want to
> retrieve the restart-file of a single structure within that crd file.
> Can
> anyone tell me how i can do this ?
>
cpptraj can do this. Note that unless you also saved velocities in your
trajectory file (by setting ntwv=-1 in your input file), your restart will
have no velocities.
Also, unless you set ioutfm=1 (NetCDF trajectories) in your input file, the
ASCII trajectory format has *much* lower precision, and your restart files
will be limited to 3 decimal places of precision for each of the
coordinates.
In cpptraj, you would read in the frame you want to turn into a restart,
then write it out as a restart:
trajin my_trajectory
trajout my_restart restart onlyframes <frame>
Where <frame> is the frame you want to print.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Apr 16 2015 - 08:00:04 PDT
