Re: [AMBER] huge values for the vibrational entropy from ptraj

From: David A Case <>
Date: Tue, 29 Oct 2013 09:21:25 -0400

On Tue, Oct 29, 2013, Vlad Cojocaru wrote:
> Yes, I did superimpose (I provided a sample input for ptraj in my
> previous email).

How many snapshots do you have? You need to have (significantly) more
snapshots than degrees of freedom in your system. I guessing(?) you may have
exactly 8000 snapshots, but something like 6353 atoms. You need more than
3*natom snapshots at a minimum.


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Received on Tue Oct 29 2013 - 06:30:02 PDT
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