The Flexible Rare Event Sampling Harness System (FRESHS) |
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Authors: | Kai Kratzer Joshua T. Berryman Aaron Taudt Johannes Zeman Axel Arnold |
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Affiliation: | 1. ICP, Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, Germany;2. Faculté des Sciences, de la Technologie et de la Communication, University of Luxembourg, 162 A, avenue de la Faïencerie, 1511 Luxembourg, Luxembourg;3. ITB, Institute of Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany |
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Abstract: | 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 together make rare event sampling available for both quasi-static and full non-equilibrium regimes. Our framework provides a plugin system for software implementing the underlying physics of the system of interest. At present, example plugins exist for our framework to steer the popular MD packages GROMACS, LAMMPS and ESPResSo, but due to the simple interface of our plugin system, it is also easy to attach other simulation software or self-written code. Use of our framework does not require recompilation of the simulation program. The modular structure allows the flexible implementation of further sampling methods or physics engines and creates a basis for objective comparison of different sampling algorithms. |
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Keywords: | Rare event sampling Forward Flux Sampling (FFS) Stochastic Process Rare Event Sampling (SPRES) GROMACS LAMMPS ESPResSo HPC Chemical physics |
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