One thing to note: if your trajectory includes velocity info (like a NetCDF
combined coords/velocity file) this will be used by cpptraj when writing
the restart.
-Dan
On Sat, Mar 4, 2017 at 3:51 PM David Case <david.case.rutgers.edu> wrote:
> On Sat, Mar 04, 2017, Vishal Nemaysh wrote:
> >
> > Can any one help me for generating the .rst from a specific time point by
> > using ptraj. please kindly tell me the command by which I can make this.
>
> You can't do this completely, since there is velocity information in a
> trajectory file. Typical use case:
>
> parm ....
> trajin md1.nc 554 554 1 (to get coordinates from the 554th time point)
> trajout md1.554.rst7 restart (to save those coordinates in a new file)
> go
>
> One would then typically use these coordinates, and reqest random
> velocities
> at the temperature of interest, in order to restart a trajectory.
>
> ...hope this helps....dac
>
>
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Sun Mar 05 2017 - 05:00:02 PST
