[gmx-users] Adding Residue in .rtp file.

Justin Lemkul jalemkul at vt.edu
Tue Apr 26 11:50:39 CEST 2016

On 4/26/16 2:57 AM, Md. Imrul Reza Shishir wrote:
> Dear All
> ​I have a ​structure file(pdb) cellulose fibril with unknown residue and
> atom type. I want to add this residue in the .rtp file and .hdb file. As i
> am new in gromacs. Is there any tutorial how i parameterize the structure
> file with force field. Is there any tutorial or guideline how to add
> residue in gromacs in details.


As far as the parametrization itself, that's not a GROMACS-specific issue (or 
any software for that matter).  You'll have to refer to the primary literature 
for your chosen force field for the actual mechanics of what you need to do.



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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