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

[Mark Abraham]

Hi,

The residuetype.dat file lives in share/top, rather than share/top/*.ff, so
edit it where it is.

Mark

On Fri, Oct 28, 2016 at 7:40 PM Hongbin Wan <tuf74538 at temple.edu> wrote:

> 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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