[gmx-users] meaning of the parameters in gbsa.itp

Justin Lemkul jalemkul at vt.edu
Thu Oct 24 18:04:51 CEST 2013

On 10/24/13 12:02 PM, Corina Mo wrote:
> Dear Gromacs users,
> I am interested to do implicit solvent MD but I find that some atoms
> (atomtype opls_961-965) in my system does not have parameters in the file
> gbsa.itp.
> Does anyone know the meaning of these columns in the file and the proper way
> to derive these values?
> ; atype    sar    st    pi       gbr      hct

Manual section 5.3.5 has a complete explanation and relevant literature references.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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