Z-direction shrinking

From: crazylyf (crazylyf_at_163.com)
Date: Thu Jul 29 2010 - 03:33:11 CDT


I'm running a ABF simulation using NPT system, I find that the system shrinked in the Z direction. At the meantime, the XY plane is enlarged. Here is part of the configration file:

# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 1 ;# damping coefficient (gamma) of 5/ps
langevinTemp $temperature

# Constant Pressure Control (variable volume)
if {1} {
useGroupPressure yes ;# needed for 2fs steps
useFlexibleCell yes ;# no for water box, yes for membrane
#useConstantRatio yes
useConstantArea yes ;# no for water box, yes for membrane

langevinPiston on
langevinPistonTarget 1.01325 ;# in bar -> 1 atm
langevinPistonPeriod 200.
langevinPistonDecay 50.
langevinPistonTemp $temperature

To solve the problem, I want to try add oneSiteSystemForce, Does it useful and how this parameter can be used?
Best regards

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:21 CST