[gmx-users] NPT simulation problems

nicolas Dinter dinter at rc.m-kagaku.co.jp
Fri May 14 09:26:31 CEST 2004


I have checked the results, for the density (still increasing) after 300 ps
I have 1.5979 (far from the 1.002 exp.value), conserning the pressure I have
small fluctuations and sudenly a big jump and large fluctuations and
conserning total energy I have small fluctuations (200 KJ.mol-1) around
23950 KJ.mol-1.
I still beleave that there is something wrong on my itp file. I have try to
run a simulation with take in account the charges. I will see.


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