KaiSzuttor / freshs

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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Flexible Rare Event Sampling Harness System

License:GNU General Public License v3.0


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