Public Releases of the Voth Group's Multi-scale Coarse-graining (MS-CG) code that calculates CG interactions via force matching (FM)
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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

This code is distributed under the GNU General Public License version 3 (GPLv3). For details, see the LICENSE file.