[gmx-users] Output Files
Justin M. Shorb
shorb at wisc.edu
Thu Jul 6 20:18:53 CEST 2006
I am fairly confident that I know the answer to this question, but for
a minor plea, I decided I would ask it here anyway. From the manual and
the online archives, it appears that you can only save forces to a trr
file (not xtc). Also, you can only choose to output specific groups to
xtc (not possible with trr). What I would like to do is save the forces
on a specific group nearly every timestep, but keep all the atoms only
for rough observation of the system (larger number of steps between
output). My guess is that I want the saving of groups that is allowed
with xtc, but with the precision and forces that is allowed with trr.
And therefore I am stuck between a rock and a hard place.
Please correct me if I'm wrong, otherwise I think I'll have to re-write
the output code. (If I need to rewrite it, any suggestions in the
regard would also be welcome.) Thanks in advance!
Justin M. Shorb Phone: (608) 262-0483
Skinner Group shorb at wisc.edu
University of Wisconsin-Madison, Department of Chemistry
1101 University Ave., Madison, WI, 53706
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