(no subject)

From: li (zlee_at_ustc.edu)
Date: Mon Dec 29 2008 - 16:46:32 CST

I have set a NPT simulationfor one molecule,
but when ran simulation,the temperature is very high,about 500K.
Who can tell me how to set temperature and pressure control.
When this config file was used to a water box ,the temperature is right,but the pressure is too small,even negative,why?

Thanks a lot !!

temperature 310

# Constant Temperature Control
langevin on
langevinDamping 5
langevinTemp 310
langevinHydrogen off ;

# Constant Pressure Control (variable volume)
useGroupPressure yes ;# needed for rigidBonds
useFlexibleCell no
useConstantArea no

langevinPiston on
langevinPistonTarget 1.01325 ;# 1 atm
langevinPistonPeriod 100.
langevinPistonDecay 50.
langevinPistonTemp 310

USTC Alumni Email System 

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:15 CST