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
atomnames though).
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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