[gmx-users] a question concerning on entropy

Michael Shirts mrshirts at gmail.com
Thu Jul 4 20:49:08 CEST 2013


This is a statistical mechanical issue, not a GROMACS issue.  For
interacting systems, entropy is a quantity describing the system as a
whole, and cannot be defined for different parts of the system, at
least not in any way such that the individual components can be added

I'm also not certain the md.edr file will give the entropy of the system . . .

On Thu, Jul 4, 2013 at 2:28 PM, Albert <mailmd2011 at gmail.com> wrote:
> Hello :
>  I've got a question about the the entropy. As we all know that in the
> md.edr file it will give us the entropy value of the system along the
> simulations.
> However, my system is a protein/membrane system, and I am only would like to
> make statics for the protein/water related entropy. I am just wondering, is
> it possible to do this?
> thank you very much
> Albert
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