[gmx-users] GROMACS to AMBER

Nicolas SAPAY nicolas.sapay at cermav.cnrs.fr
Tue Aug 11 09:17:14 CEST 2009


You can try VMD. I is able to write coordinates in a lot of format,
including the dcd and crd ones. Both are readable by ptraj, I believe.
Otherwise, you can have a look on OpenBabel. Be careful when you convert
you trajectory into the Amber format. You probably have to include the box
size definition. The appropriate output format should be crdbox or boxcrd
in VMD.

Keep in mind that quite often, converting a trajectory into another format
is useless if you don't convert the topology/parameters as well.


> Hello all.
> I would like to know if there is a way to convert .trr or .xtc files from
> GROMACS to .crd files (AMBER trajectory).
> Best regards,
> Edson.
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[ Nicolas Sapay - Post-Doctoral Fellow ]
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