From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Sun Apr 19 2015 - 00:55:58 CDT
Hi
I am using following script to heat my system after minimization.
for {set i 25} {$i < $temperature} {incr i 25} {
set tempr $i
langevinTemp $tempr
reinitvels $tempr
run 100}
however namd is showing error if I am setting temperature (set temperature)
anything other than 25. but I guess if I am setting the temperature to 25
K, I suppose I am not going to heat the system.
what mistake I am making and how can I solve it?
thank you for your help.
Dhiraj
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