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Flexible Rare Event Sampling Harness System
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This is the Flexible Rare Event Sampling Harness System (FRESHS) FRESHS is a sampling harness system to carry out rare event simulations, using algorithms such as SPRES or FFS. FRESHS is simulation-agnostic: it is tested against popular simulation programs (GROMACS, LAMPPS, ESPResSo) but you should find it easy to connect it to your own programs without recompiling them using our plug-in system. For details please refer to our homepage http://www.freshs.org/ For an introduction see the file INSTALL If you are using FRESHS please cite the following in your publications: * Kai Kratzer, Joshua T. Berryman, Aaron Taudt, Johannes Zeman, and Axel Arnold, The Flexible Rare Event Sampling Harness System (FRESHS), Comp. Phys. Comm. 2014. Sampling-related: FFS: * Allen, Warren & ten Wolde, Phys. Rev. Lett. 94, 018104 (2005) automatic, optimized interface placement: * Kai Kratzer, Axel Arnold, and Rosalind J. Allen, J. Chem. Phys. 138, 164112 (2013)) SPRES: * Berryman & Schilling, J. Chem. Phys. 133, 244101 (2010) Directory overview ------------------ client The code of the FRESHS clients doc Documentation harnesses The harness scripts of the simulations scripts Analysis and helper programs server The code of the FRESHS server test Code for testing tutorial Manuals for the FRESHS tutorials
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