Is very slow heating "bad"?

From: Arun Krishnan (
Date: Sat Aug 04 2007 - 01:49:14 CDT

Hi All,

When heating, I found that people have used very slow heating (heating
linearly to 300ps) to bring up
the temperature from 0K - 300K)

reassignFreq 1
reassignIncr 0.001
reassignHold 300
numsteps 300000

timestep = 1fs

So basically, increases the temperature by 0.001 degK every step 1degK/ps

Is that too slow and will it affect my simulation later on? I realize that
increasing the heat too fast can lead to a massive input of kinetic energy
in too short a time and that can cause the system to go haywire.. but what
about too slow heating? Since I am trying to unfold the protein
I want to make sure that the heating is slow and nice. Any thoughts?



Arun Krishnan, Ph.D,
Assistant Professor,
Institute for Advanced Biosciences,
Keio University,
Center Building,
Tsuruoka, Yamagata 997-0035
Phone: +81 (0)235-29-0824

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