[gmx-users] adding a new residue to residuetypes.dat

Justin Lemkul jalemkul at vt.edu
Mon Jul 27 02:17:39 CEST 2015

On 7/25/15 10:19 AM, faride badalkhani wrote:
> Dear all,
> According to GROMACS Manual, we should add the residue name to the
> residuetypes.dat file when we are adding a new residue to the database.
> But. I am having a question in this regard. I need to add some residues
> pertaining to a polymer. Should I consider these residues as protein
> residues, DNA, or RNA?

If your polymer is none of the above then you don't need to do anything.  The 
residuetypes.dat file is used to make sure that there aren't weird hybrid 
molecules in pdb2gmx.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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