[gmx-developers] [RFE] Converting velocities / parsing with trjconv

Jay Mashl mashl at uiuc.edu
Mon Jun 3 19:39:18 CEST 2002

I have been looking for a way to generate velocity trajectories and ran into
some difficulties with trjconv. When nstvout > nstxout, there is a trivial hack
to do this.

However, if the velocities have been saved more often than the coordinates
(i.e., nstvout < nstxout), then the default trjconv semes to overlook those
frames without a leading set of coordinates. Glancing at the source, it could
be that the velocities are read as coordinates instead.

What are your thoughts on providing a sort of "-nogro" option in trjconv?  It
might be nice to be able to split coordinate, velocity, and force trajectories
into separate files, regardless of the values for nstvout, nstxout, nstfout.


R. Jay Mashl, Ph.D.        \     Natl Ctr for Supercomputing Applications
Computational Biology        \             4027 Beckman Institute, MC-251
mashl at ncsa.uiuc.edu            \                   University of Illinois
Tel. 217-244-5818, -2909(f)      \                      Urbana, IL  61801

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