FixedAtomForces and ExcludeFromPressure

From: Vishal Kopardé (vnk_sim_at_yahoo.co.uk)
Date: Thu Nov 30 2006 - 19:39:49 CST

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Hi all,
        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.
Regards,
Vishal

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