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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Received on Thu Aug 24 2017 - 12:30:02 PDT
