PHAST: Protein-like heteropolymer analysis by statistical thermodynamics
arXiv:1702.01770 · doi:10.1016/j.cpc.2017.01.021
Abstract
PHAST is a software package written in standard Fortran, with MPI and CUDA extensions, able to efficiently perform parallel multicanonical Monte Carlo simulations of single or multiple heteropolymeric chains, as coarse-grained models for proteins. The outcome data can be straightforwardly analyzed within its microcanonical Statistical Thermodynamics module, which allows for computing the entropy, caloric curve, specific heat and free energies. As a case study, we investigate the aggregation of heteropolymers bioinspired on fragments and their cross-seeding with isoforms. Excellent parallel scaling is observed, even under numerically difficult first-order like phase transitions, which are properly described by the built-in fully reconfigurable force fields. Still, the package is free and open source, this shall motivate users to readily adapt it to specific purposes.
arXiv comment18 pages, 8 figures, accepted by Comp. Phys. Commun. Related software application, PHAST, registered under GPL v3 license
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