From: Vishal Kopardé (vnk_sim_at_yahoo.co.uk)
Date: Thu Nov 30 2006 - 19:39:49 CST
While running my NPT protein simulation, it is crashing with lot of
RATTLE errors. The reason being FixedAtomForces is turned on. It
works fine if it is turned off, but I also found that it works if
FixedAtomForces is on along with ExcludeFromPressure being on and
excluding the fixed atoms from the pressure calculations. So which
among the two :
1) FixedAtomForces off
2) FixedAtomForces and ExcludeFromPressure both on
is the best/correct way to perform a NPT simulation?
Your comments are appreciated.
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