Public Releases of the Voth Group's Multi-scale Coarse-graining (MS-CG) code that calculates CG interactions via force matching (FM)
C++ Other
Latest commit 3cfaaa6 Jan 23, 2017 Jacob Wagner Release of Version 1.6.0
* Fix compilation issue (include statement) for mscg library
* Redo angle and dihedral calculations
* New options for angle and dihedral entry in top.in
* Enable “smart” interaction reading
** rmin* files now recognize type name or number
** rmin.in no longer needs all interactions to be specified (or them
to specified in order)
* Move warning and error messages to stderr
* Factor common warning and error messages into functions
* Avoid character buffer limited line reading
* Make control input an object
* Fix memory issue with values outside of interaction ranges
* Avoid implicit typecasting of literal numbers in geometry

README.md

MSCG

The Multiscale Coarse-Graining (MS-CG) method is a variational force-matching technique developed by the Voth group. This project serves as the workhorse implementation of the method used as a standard force-matching code.

The development of MS-CG is supported by academic research grants. If you use this package, please cite at least one of these papers:

1) S. Izvekov and G. A. Voth, "Multiscale coarse graining of liquid-state systems", J. Chem. Phys. 123, 134105 (2005). doi:10.1063/1.2038787

2) W. G. Noid, J-W. Chu, G. S. Ayton, V. Krishna, S. Izvekov, G. A. Voth, A. Das, and H. C. Andersen, "The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models" J. Chem. Phys. 128, 244114 (2008). doi:10.1063/1.2938860

3) W. G. Noid, P. Liu, Y. Wang, J-W. Chu, G. S. Ayton, S. Izvekov, H. C. Andersen, and G. A. Voth, "The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models", J. Chem. Phys. 128, 244115 (2008). doi:10.1063/1.2938857

4) L. Lu, S. Izvekov, A. Das, H. C. Andersen, and G. A. Voth, "Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining", Journal of Chemical Theory and Computation, 6(3), 954-965 (2010). doi:10.1021/ct900643r