[AMBER] Closest velocities

From: Pär Håkansson <Nils.Hakansson.oulu.fi>
Date: Thu, 24 Aug 2017 19:20:04 +0000

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,


AMBER mailing list
Received on Thu Aug 24 2017 - 12:30:02 PDT
Custom Search