AMBER Archive (2008)

Subject: AMBER: NPT to NVT

Date: Tue Jan 15 2008 - 07:58:22 CST

Dear Amber users,

I'm not too familiar with the different ensembles when considering
potential energy changes. I have equilibrated a membrane (50/50
POPS/POPC, 3655 water molecules) with NPT ensemble, after heating it
with NVT ensemble. When changing from NVT to NPT, the potential energy
drops rapidly and then stabilizes again. Is this related to the
changing volume of the periodic box and the interactions between the
molecules, or is it difficult to compare the potential energy from two
different ensembles?


Åge Skjevik
Master Student
University of Bergen
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