[gmx-users] trjconv keeps asking for tpr
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jan 6 09:15:55 CET 2012
On 2012-01-06 09:10, Peter C. Lai wrote:
> In gromacs 4.5.4, trjconv keeps asking for a .tpr file even for things like
> -dump. Is this expected? Will it "screw up" the output if I am trying to dump
> an already modified .trr (like having used -center)?
It needs it to print the atomnames in the output pdb or gro file, since
those are not stored in the trr/xtc files. You can probably give it a
template pdb file as well instead of the tpr file (should have the right
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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