anabiman/dms

Deductive Multiscale Simulator

           Welcome to the official version of DMS!

DMS (Deductive Multiscale Simulator) an open-source multiscale all-atom simulator that is based on the GROMACS molecular dynamics source code.

If you are familiar with Unix, it should be fairly trivial to compile and install DMS since it uses both GROMACS and PETSc, and both packages are fairly supported on most architechtures. Similar to Gromacs, DMS uses only the CMake build sytem, and an installation guide can be found at http://www.gromacs.org/Documentation/Installation_Instructions.

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DMS is free software, distributed under the GNU General Public License, version 2.1. DMS uses a substantial portion of the source code of the molecular dynamics package GROMACS. If you want to distribute a modified version or use part of DMS in your own program, remember that the entire project must be licensed according to the requirements of the LGPL v2.1 license under which you received this copy of DMS. We request that it must clearly be labeled as derived work. It should not use the name "official DMS", and make sure support questions are directed to you instead of the DMS developers.

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The development of DMS is mainly funded by academic research grants. To help us fund development, we humbly ask that you cite the DMS papers:

• Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision A. A. Mansour, P. J. Ortoleva J. Chem. Theory Comput., 2014, 10, 518 DOI: 10.1021/ct400615a

• Energy transfer between a nanosystem and its host fluid: A multiscale factorization approach Y. V. Sereda, J. M. Espinosa-Duran, P. J. Ortoleva J. Chem. Phys., 2014, 140, pp 074102 DOI: 10.1063/1.4864200

Thank you and good luck with your simulations!