[gmx-users] High density
jalemkul at vt.edu
Sun May 24 05:24:23 CEST 2015
On 5/23/15 10:43 PM, Vy Phan wrote:
> Dear all,
> My system includes protein and spc water.
> After running 1000ps NPT equilibrium I got the density is 1010+/-1.25.
> I hope I can get the density is 1000kg/m3. I run for a long NPT step, I
> still get around 1010.
> Is this value is fine ? Do I need to run more?
The density you get won't match the bulk water density because (1) your system
isn't pure water and (2) the SPC model doesn't match experimental density exactly.
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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