On Fri, Dec 28, 2012 at 10:06 PM, Ismail, Mohd F. <farid.ou.edu> wrote:
> Hi, I want to ask the experience users, if anyone has seen where, during
> equlibration with NPT, the energy converged, but when the simulation is
> switched to NVE, the energy drifted, linearly, either increasing or
> decreasing compare to the equilibration. Is this normal?
>
> The energy drift is linear, which makes me wonder why. If the system is
> not fully equilibrated, I expect it to be random. The change in energy is
> like 20kcal/mol for 20ns. Is this bad?
>
>
Yes, it is bad. Probably, you have specified some bad (incompatible with
NVE) parameters, which provoke energy leakage.
--
Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark
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Received on Fri Dec 28 2012 - 14:00:03 PST
