[gmx-users] angular velocities in gromacs?

Matthew Zwier mczwier at gmail.com
Fri Aug 5 06:01:01 CEST 2011

Hi Tom,

TRR files contain velocities for individual atoms as a function of
time, which is all the velocity information there is in an MD
simulation.  You can reduce that information to rotation about a
principle molecular axis, or rotation with respect to the simulation
box, or whatever you need.


On Thu, Aug 4, 2011 at 4:08 PM, Tom <dnaafm at gmail.com> wrote:
> Dear Gromacs User,
> Gromacs *trr file has the velocities. They are for translational motions.
> But how can we get the angular velocities?
> Thanks for the information!
> Tom
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