[gmx-developers] modify atom types in a trr file
mark.j.abraham at gmail.com
Wed Jul 8 11:11:05 CEST 2015
As you can see with gmx dump, there are no atom types in any .trr file. So
your intended workflow is not the right one.
On Wed, Jul 8, 2015 at 11:07 AM Albert Solernou <a.solernou at leeds.ac.uk>
> Hi all,
> I am trying to modify the atom types of a .trr file. More specifically,
> I am writing a small program to do that that reads an input .trr file
> and writes a new .trr file where, e. g., atom type HA becomes HB. I have
> tried to use the XTC library to do so, but although I can read the input
> .trr file (positions, velocities...), I cannot find the place where the
> atom types are stored.
> Any help?
> Best regards,
> Dr Albert Solernou
> EPSRC Research Fellow,
> Department of Physics and Astronomy,
> University of Leeds
> Tel: +44 (0)1133 431451
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