[gmx-users] Pi stacking
jalemkul at vt.edu
Wed Apr 15 14:33:13 CEST 2015
On 4/15/15 6:43 AM, Tushar Ranjan Moharana wrote:
> Hi Soumadwip,
> Did you see any difference at different salt concentrations? I doubt
> whether GROMACS can consider salt concentration. Just adding NA and CL
> doesn't produce the effect of salt concentration in GROMACS.
> If anybody think I am wrong and effect of salt concentration can be
> simulated using GROMACS please let me know how.
The response of the system to varying salt concentrations is dependent upon the
quality of the force field. One cannot reasonably say "GROMACS can't simulate
different salt concentrations" - that's not true at all.
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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