[gmx-developers] suggestion: velocities.xtc

Jochen Hub jhub at gwdg.de
Mon Oct 16 18:50:01 CEST 2006

Dear developers,

there are several applications around for which the velocities in the 
simulation are interesting.

Therefore it might be interesting if mdrun would allow optional output 
of the velocities in xtc format. Using the trr file for velocity 
analysis is usually not convenient since it simply gets too large when 
writing to it in frequent steps. Probably it would be relatively little 
effort so implement this with all the xtc routines at hand. Of course, 
one mdp option like nstvxtcout would have to be added, too.

Have you ever intended to implment something like this?

Cheers, jochen

Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de

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