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Re: [lammps-users] Entropy Calculation using LAMMPS
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Re: [lammps-users] Entropy Calculation using LAMMPS


From: David Stelter <dstelter@...5214...>
Date: Wed, 18 Apr 2018 08:21:04 -0400

Calculating entropy is difficult, and you typically can only calculate it up to a constant. The most straight-forward way is to run *many* NVE simulations at varying E, calculate T in each one, then integrate 1/T(E) to get S(E)+C.

Can someone please provide me a sample input script to calculate the entropy of a system?
 
There is no command or input script for this. Of course there are all sorts of other free energy calculation methods that would also get you the entropy, but I'd suggest you look into the basics of molecular simulation before tackling those techniques.

David

On Tue, Apr 17, 2018 at 11:12 PM, Muhammad Saeed <saeedphysics96@...24...> wrote:
Dear LAMMPS users,

I am working on "Thermal properties of Self-Assembly monolayers at the liquid-solid interface" and want to calculate entropy using LAMMPS. As I am a new LAMMPS user, I could not figure out how to prepare an input script to calculate entropy of a system.
Can someone please provide me a sample input script to calculate the entropy of a system?

Kind Regards

Muhammad Saeed

Postdoctoral Researcher 
Institute for Advanced Study
Shenzhen University
Nanhai Ave 3688
Shenzhen,Guangdong,
P.R.China, 518060.


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--
David Stelter
Graduate Student
Department of Chemistry
Boston University