restarting the simulation

From: Dhiraj Srivastava (
Date: Sun Oct 08 2006 - 16:17:38 CDT

Hi all
        I want to restart my simulation from the minimized and equilibrated
structure. for that i need to comment out the Temperature values from my
configuration file. i am using langevin dynamics to control the temperature
of the system as follows.

# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 5 ;# damping coefficient (gamma) of 5/ps
langevinTemp $temperature
langevinHydrogen off ;# don't couple langevin bath to hydrogens

but since i am not setting temperature value, this script will give me
error. if i will not set langevintemp then also i will get error message. so
what value should i put for langevintemp. should i put 310, the temperature
at which i have equilibrated my system and want to run the simulation?

Dhiraj Kumar Srivastava
Department of Chemistry
University of Missouri-Columbia
MO, 65211

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