[gmx-users] how to convert a dodecahedric trajectory into a triclinic one?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 16 16:22:47 CET 2013
On 2013-01-16 16:03, Anna Marabotti wrote:
> Dear All,
> I performed a MD simulation of a protein into a rhombic dodecahedric
> box. Now I'd need to convert this dodecahedric box into a triclinic one
> (I mean, not only for one frame to obtain a .gro file, but for the
> entire trajectory).
> I think that it would be possible using trjconv command, but I have some
> trouble in doing it, I don't understand which are the correct flags to use.
> Could anybody give me some suggestion about this problem?
> Many thanks in advance and best regards
It already is a triclinic box. You don't have to do anything.
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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