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OpenPathSampling: A Python framework for path sampling simulations. II. Building and customizing path ensembles and sample schemes
David W.H. Swenson, Jan-Hendrik Prinz, View ORCID ProfileFrank Noe, View ORCID ProfileJohn D. Chodera, Peter G. Bolhuis
doi: https://doi.org/10.1101/351510
David W.H. Swenson
1van’t Hoff Institute for Molecular Sciences, University of Amsterdam, PO Box 94157, 1090 GD Amsterdam, The Netherlands
2Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA
Jan-Hendrik Prinz
2Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA
3Department of Mathematics and Computer Science, Arnimallee 6, Freie Universität Berlin, 14195 Berlin, Germany
Frank Noe
3Department of Mathematics and Computer Science, Arnimallee 6, Freie Universität Berlin, 14195 Berlin, Germany
John D. Chodera
2Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA
Peter G. Bolhuis
1van’t Hoff Institute for Molecular Sciences, University of Amsterdam, PO Box 94157, 1090 GD Amsterdam, The Netherlands
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Posted June 20, 2018.
OpenPathSampling: A Python framework for path sampling simulations. II. Building and customizing path ensembles and sample schemes
David W.H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
bioRxiv 351510; doi: https://doi.org/10.1101/351510
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