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DOI: 10.5445/IR/1000080598

SSAGES: Software Suite for Advanced General Ensemble Simulations

Sidky, H.; Colón, Y. J.; Helfferich, J.; Sikora, B. J.; Bezik, C.; Chu, W.; Giberti, F.; Guo, A. Z.; Jiang, X.; Lequieu, J.; Li, J.; Moller, J.; Quevillon, M. J.; Rahimi, M.; Ramezani-Dakhel, H.; Rathee, V. S.; Reid, D. R.; Sevgen, E.; Thapar, V.; Webb, M. A.; ... mehr

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse-grained sim ... mehr

Zugehörige Institution(en) am KIT Steinbuch Centre for Computing (SCC)
Publikationstyp Zeitschriftenaufsatz
Jahr 2018
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690
URN: urn:nbn:de:swb:90-805982
KITopen ID: 1000080598
Erschienen in The journal of chemical physics
Band 148
Heft 4
Seiten Art. Nr.: 5008853
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