README
1This user package implements the pressure correction to the barostat as
2outlined in:
3
4N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
5accurately describe the structure, pressure, and compressibility of
6molecular liquids," J. Chem. Phys. 143, 243148 (2015).
7
8doi: 10.1063/1.4937383
9
10The BOCS user package for LAMMPS is part of the BOCS software package:
11https://github.com/noid-group/BOCS
12
13See the following reference for information about the entire package:
14
15Dunn, NJH; Lebold, KM; DeLyser, MR; Rudzinski, JF; Noid, WG.
16"BOCS: Bottom-Up Open-Source Coarse-Graining Software."
17J. Phys. Chem. B. 122, 13, 3363-3377 (2018).
18
19Example inputs are in the examples/PACKAGES/bocs folder.
20