[gmx-users] using SPC water with Charmm FF

Justin Lemkul jalemkul at vt.edu
Tue Dec 8 02:14:13 CET 2015

On 12/7/15 6:59 PM, jhon espinosa wrote:
> Hi allI finished running the 50 ns MD Simulation of a very large system (17 Million atoms).It is a capsid in water. I used charmm FF for the protein and spc for the water.I am studying temperature triggered structural transitions.Since Charmm FF is build based on TIP3p water model, are my simulation results wrong?Is there any main issue that I should know?ThanksJohn

Sorry to say that is an invalid physical model.  The balance of forces will be 
totally wrong.



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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