[gmx-developers] CHARMM FF

Roland Schulz roland at utk.edu
Sat Jan 17 02:34:55 CET 2009


there seems to be something wrong with the sorting and identification of
hydrogens in pdb2gmx when using CHARMM FF.

It does not identify the hydrogen atoms correctly if they are already
present, even if the names all match.

To reproduce: Generate pdb with hydrogens using pdb2gmx. Then use this pdb
as input of pdb2gmx again.

Result e.g.:
Atom H in residue VAL 2 not found in rtp entry with 16 atoms

This does not happen with GROMOS or OPLS FF.


ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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