[gmx-users] Atom OT1 in the residue

Justin Lemkul jalemkul at vt.edu
Tue Jan 23 12:45:11 CET 2018

On 1/23/18 1:59 AM, Мижээ Батсайхан wrote:
> Dear gmx user,
> I am using gromacs 5.1 with charmm36-march2017 force field. I have an error
> as following:
> "Atom OT1 in residue DTRP 4 was not found in rtp entry DTRP with 24 atoms
> while sorting atoms."
> How can I fix this error?
> Additionally, I modified the structure of last DTRP residue from the TRP
> residue. I guess that there is no structural problem.

The D-amino acids are not in residuetypes.dat, so you probably have a 
false chain termination and the patching gets screwed up. See step 5 in 

This holds true for anything non-standard. We've made the error message 
clearer in the latest release.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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