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