For slowly heating, temperature reassignment or Temperature coupling

From: Shulin Zhuang (
Date: Tue Oct 16 2007 - 14:41:41 CDT

Dear All,

After the minimization, I want to heat my system gradually from 0 K to 300 K
in 10 ps and maintein 300k temperature for 10 ps. For better heating,
which heating method is better, temperature reassignment or Temperature
coupling via Langevin dynamics. After the heating, I will equilibrate the
system in 1 ns, during the equilibration the Temperature coupling via
Langevin dynamics will be used.

If using temperature reassignment, is the following procedure ok?
 reassignFreq 500 ;
reassignTemp 25 ;
reassignIncr 25
reassignHold 300

If using Temperature coupling via Langevin dynamics, I think I should run
several time to raise the temperature, such as 30 K each time. Is there any
scripts to gradually raise the temperature 30 k each time and perform the 10
times run in a single configuration file? I can only separately to raise 30
k each time and have to do 10 times run.

Any suggestions will be appreciated.

Best regards

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