[gmx-users] solvent-exclusion model for implicit solvent

Justin Lemkul jalemkul at vt.edu
Wed Feb 5 20:14:48 CET 2014

On 2/5/14, 1:54 PM, didymos wrote:
> Dear All,
> I was wondering if there is possible to implement Gaussian solvent-exclusion
> model (EEF1, Lazaridis, T.; Karplus, M. Proteins: Struct., Funct., Bioinf.
> 1999, 35, 133−152.), which is implemented in CHARMM, into GROMASC?

Anything is possible if someone commits the time to doing it.  You can file a 
feature request on redmine.gromacs.org, but something like this will be 
extremely low priority (as in, maybe someone will get to it in a few years ;) 
If you're offering to do the coding yourself, of course high-quality code is 
always welcome for contribution.



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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