[gmx-users] rotate a .xtc file?

Roland Schulz roland at utk.edu
Wed Nov 3 04:56:14 CET 2010


since this is such a simple problem I suggest to simply write a program to
do it. I suggest to start with either the xdrfile library or with the the
template (available under share). My experience is writing those small
things myself is much faster than searching the net and asking on the list.


On Tue, Nov 2, 2010 at 11:30 PM, <chris.neale at utoronto.ca> wrote:

> Dear users,
> I have 100 GB of .xtc with 3E6 total frames that that I would like to
> rotate by 90 deg about the z axis.
> For a .gro file, I could do this with editconf. trjconv does not appear to
> have this ability. Writing out so many frames as .gro just to rotate it with
> editconf and turn it back into a .xtc seems like a slow idea. trjconv -fit
> rotate will not work either since there is no way to predefine the angle of
> rotation. Does anybody have any ideas?
> I saw this:
> http://www.mail-archive.com/gmx-users@gromacs.org/msg20311.html but no
> reply.
> Thanks,
> Chris.
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