If the velocities are present in the input trajectory they should be
present in any output trajectory when 'closest' is used. So you can
just use 'trajout' to write an output trajectory.
-Dan
On Thu, Aug 24, 2017 at 3:20 PM, Pär Håkansson <Nils.Hakansson.oulu.fi> wrote:
> Dear Amber list,
>
>
> Using AmberToos16, I have extracted the eight closest solvent molecules to my s?olute "MOL"
>
> with the following line in cpptraj script:
>
>
>>closest 8 :MOL.C1,C2 oxygen closestout closest_meoh.dat outprefix closest
>
>
> providing a striped set of coordinates of MOL+8solvents.
>
>
> I have solvent index for each timestep in "closest_meoh.dat", and I could
>
> write my own program/script. However,
>
> my question is if there is any route to use cpptraj (or other available tools)
>
> to extract the corresponding velocities?
>
>
> Kind regards,
>
> Pär
>
>
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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 Thu Aug 24 2017 - 13:30:03 PDT
