[gmx-users] trjconv -pbc cluster with rhombic dodecahedron box
Tsjerk Wassenaar
tsjerkw at gmail.com
Tue Dec 1 08:28:22 CET 2009
Hi,
> trjconv -f a.xtc -o a_cluster.gro -e 0.001 -pbc cluster
You might want to use -dump to extract a specific frame, rather than using -e:
trjconv -f a.xtc -o a_cluster.gro -pbc cluster -dump 0
Also, do mind that for a subsequent call to trjconv, using -pbc nojump
and the extracted frame as reference structure, the difference between
the dumped frame and the first in the trajectory should not be too
large. Otherwise -pbc nojump produces garbled results.
Cheers,
Tsjerk
--
Tsjerk A. Wassenaar, Ph.D.
Computational Chemist
Medicinal Chemist
Neuropharmacologist
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