[gmx-users] tpbconv

[Dmytro]

Hi
If one have two files with default names topol.tpr and traj.trr and want 
to use tpbconv  some problems could appear.
Namely if to give command like

tpbconv -f traj.trr -s topol.tpr

it READS trajectory and creates a proper tpxout.tpr file.
if to write just

tpbconv

it protmpts you for a group to convert(???) and just copy topol.tpr to 
tpxout.tpr and one will recompute what already was computed. Thus, while 
recovering a job after crash one should ALWAYS use keys wilh file names 
(or fix it in a code).

Dima

PhD Student Dmytro Kovalskyy
MD Group 
Rijksuniversiteit Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

e-mail: d.kovalskyy at chem.rug.nl