From: Namd Namd (namd_10_at_yahoo.com)
Date: Tue Jan 17 2012 - 06:30:20 CST
Dear namd people,
5 ns md simulation for water molecules in NPT ensamble to equilibrate the system.
Target pressure is 1 atm and the values in conf file are
# Constant Temperature Control
# Constant Pressure Control (variable
langevinPistonTarget 1.01325 ;# in bar -> 1 atm
I found the
density of water to be 1 g/cm3 but I couldn’t reach the target pressure
value. The pressure vs timestep graph file is in attached and fluctuation is too high. Could you please explain the reason of it ? What
should I do also to reach the target pressure value ( 1 atm ) ?
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