[gmx-users] Re: Positive Potential Energy after equilibration
Justin A. Lemkul
jalemkul at vt.edu
Tue Jun 12 14:35:21 CEST 2012
On 6/12/12 8:26 AM, Satish Kamath wrote:
> Dear Sir,
> Thank you for your reply. I just ran NPT and the potential stabilizes at
> around +9000. The charge distribution change has reduced a lot of potential
> but it is still positive. My NPT ran for 1ns.
Then either the topology is still not suitable or the simulation is not long
enough. Make sure you're analyzing other observables to judge the quality of
your model (RDF, H-bonding, density, etc).
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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