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 !!
# Constant Temperature Control
langevinHydrogen off ;
# Constant Pressure Control (variable volume)
useGroupPressure yes ;# needed for rigidBonds
langevinPistonTarget 1.01325 ;# 1 atm
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