SWM4-NDP Simulation

From: David Huggins (djh210_at_cam.ac.uk)
Date: Wed Aug 24 2011 - 14:49:33 CDT

I am simulating water with the SWM4-NDP model. I have two questions.

1) What should the drudeBondConst value be set to? 1000?
2) I am trying to use temperature and pressure controls to keep the
simulation at 300K and 1 bar, but the temperature fluctuates around 200K. Is
this an error in the temperature reporting due to the drude particle being
at 1K or a problem with the simulation?



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