[lammps-users] question of entropy

Dear experts, I would like to ask whether LAMMPS can be used to calculate entropy. If so, what types of entropy can it calculate?

In principle I would like to get configurational entropy, but before that I have learned that LAMMPS cannot calculate it. So can LAMMPS calculate configuration entropy? The “total entropy”.
Or can the Gibbs Helmholtz free energy be calculated using LAMMPS? If I could, I could get the entropy I need indirectly by F=E - TS.

I have two answers for you:

  1. All available features in LAMMPS are documented in the LAMMPS manual. So what LAMMPS can compute directly is listed there.
  2. You should look up how thermodynamic properties in general can be computed or estimated in classical molecular dynamics simulations through applying statistical thermodynamics. Once you have found the suitable methodology, you can look into how to extract those properties from suitable MD simulations and whether LAMMPS has the facility to do so.
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Maybe you can use a code I wrote some time ago to compute configurational entropy. The method is described at https://doi.org/10.1016/j.cpc.2018.07.006 and the code is available at github https://github.com/evoyiatzis/IntramolecularEntropy

Στις Τετ 9 Μαρ 2022 στις 11:39 π.μ., ο/η 18817075150 <[email protected]> έγραψε:

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