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

[Jay Mashl]

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.

Jay

---
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