GitHub - rszukalo/LMPSBOCS-NPH: Modification of lammps bocs barostat to be used similarly to fix nph, i.e. without a thermostat

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Modification of lammps bocs barostat to be used similarly to fix nph, i.e. without a thermostat

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Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
README		README
compute_pressure_bocs.cpp		compute_pressure_bocs.cpp
compute_pressure_bocs.h		compute_pressure_bocs.h
fix_bocs.cpp		fix_bocs.cpp
fix_bocs.h		fix_bocs.h

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This user package implements the pressure correction to the barostat as
outlined in:

N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
accurately describe the structure, pressure, and compressibility of
molecular liquids," J. Chem. Phys. 143, 243148 (2015).

doi: 10.1063/1.4937383

The BOCS user package for LAMMPS is part of the BOCS software package:
https://github.com/noid-group/BOCS

See the following reference for information about the entire package:

Dunn, NJH; Lebold, KM; DeLyser, MR; Rudzinski, JF; Noid, WG.
"BOCS: Bottom-Up Open-Source Coarse-Graining Software."
J. Phys. Chem. B. 122, 13, 3363-3377 (2018).

Example inputs are in the examples/PACKAGES/bocs folder.