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Install.shH A D03-May-20221.7 KiB6444

READMEH A D30-Sep-2021903 1915

fix_mscg.cppH A D30-Sep-202110.1 KiB335247

fix_mscg.hH A D30-Sep-20212.9 KiB11130

README

1The MSCG package adds a fix mscg command, which carries out
2multi-scale coarse-graining for the parameterization of coarse-grained
3(CG) interactions.
4
5It uses the Multi-Scale Coarse-Graining (MS-CG) library, available at
6https://github.com/uchicago-voth/MSCG-release.  The MSCG library was
7developed by Jacob Wagner in Greg Voth's group at the University of
8Chicago.
9
10The library can be downloaded and built in lib/mscg or elsewhere on
11your system, which must be done before building LAMMPS with this
12package.  Details of the download, build, and install process for MSCG
13are given in the lib/mscg/README file.  Also see the LAMMPS manual for
14general information on building LAMMPS with external libraries. The
15settings in the Makefile.lammps file in lib/mscg must be correct for
16LAMMPS to build correctly with this package installed.
17
18There are example scripts for using this package in examples/mscg.
19