drude water simulation bug ?

From: Sergey (gandalfgray_at_yandex.ru)
Date: Tue Feb 28 2012 - 14:35:26 CST

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Recently I have carried out MD simulations of SWM4 model using example inputs from
http://www.ks.uiuc.edu/Research/Drude (however I have added NPT stuff).

Energy, volume etc. was good however there is little drift of energy during of time,
and diffusion coefficient grows enormously (already after 100-1000 ps).

Sergey

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