[gmx-developers] no residuetypes.dat file within charmm22-star.ff

Hongbin Wan tuf74538 at temple.edu
Fri Oct 28 19:40:21 CEST 2016

Hi all,

I am trying to add a new residue(NLE) into charmm22-star.ff, and after
modifying .rtp&.hdb files, running pdb2gmx gave me one error as following:

Warning: Residue NLE65 in chain has different type (Other) from starting
residue LEU42 (Protein).

And on the Gromacs website, it says I need to add the new residue info to
residuetype.dat. However, charmm22-star.ff does not have this file. Could
anyone tell me how to solve this issue?

Thanks a lot.

Hongbin Wan

*Department of Chemistry*

*130 Beury Hall*

*1901 N 13th Street*

*Philadelphia, PA 19122*

Email: tuf74538 at temple.edu
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