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?
*******************************
Mohd Farid Ismail
Graduate Student
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
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Received on Fri Dec 28 2012 - 13:30:02 PST
