David van der Spoel wrote:

the box is in the xtc file, if you need the atom names a corresponding pdb or gro file should do the trick. don't try to read tpr files or gmxdumps of it, that's a complete waste of time. you can e.g. use editconf to dump a pdb file with charges in the b-factor fields.

Yes, I now see that editconf has that ability, and Jones can fill in the masses himself, so he doesn't need to parse the .tpr at all.

And indeed, using fortran will make your life quite miserable for these kind of things.

:-)

Mark
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