Pressure coupling and system heating

From: DimitryASuplatov (
Date: Mon Apr 20 2009 - 03:38:36 CDT


I want to heat the system while preserving cell dimensions constant
(to avoid bubbles in the water).
I use Langevin temperature and pressure coupling algorithms.

1/ To my understanding to achieve my goal I need to adjust
LangevinPistonTemp parameter
to meet the current heating temperature.

# Minimization
minimize 5000

for { set TEMP $start_temperature } { $TEMP < $hold_temperature } {
incr TEMP 25 } {
        reassignTemp $TEMP
        langevinPistonTemp $TEMP
        langevinTemp $TEMP
        run 5000

reassignTemp $hold_temperature
langevinTemp $hold_temperature
langevinPistonTemp $TEMP
run 5000000

Is this correct?

2/ langevinPistonTemp may not be <1. That means that I can not start
from 0K, I should start from 1K instead. Am I correct?

Thank you for your time.

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