From: Dhiraj Srivastava (dhirajks_at_gmail.com)
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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