Re: [AMBER] implicit solvent

From: David A Case <>
Date: Thu, 28 Jun 2018 14:40:31 -0400

On Thu, Jun 28, 2018, Chhaya Singh wrote:
> Thank you for the provided be a clear idea about the issue
> that I was facing.
> So now I have 1300 atoms in my system but during equilibration, I am facing
> a lot, temperature fluctuations of +/- 7-8 K.
> How to fix this. Can you help me with this.
> myheat.out file contains this :

If this is really a "heating" run, where the temperature goes from zero
to 310K, then one would not expect the standard deviation in
temperatures to tell you much of anything. You certainly need to check
temperature fluctuations after the equilibration is over.


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Received on Thu Jun 28 2018 - 12:00:03 PDT
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