[gmx-developers] modify atom types in a trr file

Albert Solernou a.solernou at leeds.ac.uk
Wed Jul 8 11:06:57 CEST 2015

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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