[gmx-users] Residue DAN always renamed to DNA

Justin Lemkul jalemkul at vt.edu
Tue Dec 18 02:20:19 CET 2018

On Mon, Dec 17, 2018 at 8:17 PM Dallas Warren <dallas.warren at monash.edu>

> Are the GROMACS scripts meant to rename residues when processing?  I have
> one that is called DAN, and it is always changed to DNA, whether need to
> select a group and haven't passed an .ndx file but using a .tpr file, or
> for an example of processing by make_ndx, see ...
> https://twitter.com/dr_dbw/status/1074835027068735488
I can't make much out in that image, but nothing is getting changed. The
residue "DAN" is listed in residuetypes.dat as being DNA. Perhaps some
force field has a residue named DAN that's some kind of custom base or
something. If you don't want that behavior, edit residuetypes.dat.




Justin A. Lemkul, Ph.D.

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