[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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list