namdenergy strange behaviour !!!

From: paco ty (
Date: Mon Sep 17 2007 - 09:49:33 CDT

Hi list,
runing namdenergy from VMD 1.8.5 to calculate the
interaction energy between protein and solvent, I
realized, that for each succesive run of a simulation
the energy drops from about -200 to about -1000, while
expecting rather a continuation (the starting energy of
some run to be the last of the previous). The namd energy
log file looks quite normal with all energy contributions
remain "constant".
The dcds come from NVT equilibrations with namd 2.6,
spherical BC and "langevin on".

Namdenergy is a very usefull tool and it would be a pity
if there is some snare under some conditions and the
results were useless.

Does anybody understand this behaviour?


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