The Flexible Rare Event Sampling Harness System (FRESHS)

We present the software package FRESHS (http://www.freshs.org) for parallel simulation of rare events using sampling techniques from the ‘splitting’ family of methods. Initially, Forward Flux Sampling (FFS) and Stochastic Process Rare Event Sampling (SPRES) have been implemented. These two methods t...

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Veröffentlicht in:	Computer physics communications 2014-07, Vol.185 (7), p.1875-1885
Hauptverfasser:	Kratzer, Kai, Berryman, Joshua T., Taudt, Aaron, Zeman, Johannes, Arnold, Axel
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical physics Computer programs Computer simulation ESPResSo Flux Forward Flux Sampling (FFS) GROMACS HPC LAMMPS Optimization Rare event sampling Sampling Software Stochastic Process Rare Event Sampling (SPRES) TCP (protocol)
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