Helmholtz energy calculation

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1

Hi all,

I am trying to develop a simulation to evaluate the wettability alteration phenomena. Reviewing the manual, I can not found an option for calculating the Helmholtz free energy or entropy, ¿is it possible to obtain this data using LAMMPS?. I’m working with an NVT ensemble.

Thanks for your advice.

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http://lammps.sandia.gov/doc/compute_ti.html

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and http://lammps.sandia.gov/doc/fix_colvars.html

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J. L. Aragones, C. Valeriani, and C. Vega, J. Chem. Phys. 137, 146101 (2012); http://dx.doi.org/10.1063/1.4758700 (2 pages)

http://jcp.aip.org/resource/1/jcpsa6/v137/i14/p146101_s1

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It should also be noted that when it comes to accurate calculation of
free energy differences in complex fluids using MD simulation, there
are really only two possibilities: either it is very tricky or
completely impossible.

Aidan