SSAGES
0.9.3
Software Suite for Advanced General Ensemble Simulations
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A. Blondel and M. Karplus. New formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities. Journal of Computational Chemistry, 17:1132 – 1141, 1996.
E. Darve, D. Rodriguez-Gomez, and A. Pohorille. Adaptive biasing force method for scalar and vector free energy calculations. The Journal of Chemical Physics, 128:144120, 2008.
H. Sidky and J. K. Whitmer. Learning free energy landscapes using artificial neural networks. J. Chem. Phys., 148:104111, 2018.
René C. van Schaik, Herman J.C. Berendsen, Andrew E. Torda, and Wilfred F. van Gunsteren. A structure refinement method based on molecular dynamics in four spatial dimensions. Journal of Molecular Biology, 234(3):751–762, 1993.
J. Whitmer, C. Chiu, A. Joshi, and de Pablo J. J. Basis function sampling: A new paradigm for material property computation. Physical Review Letters, 113:190602, 2014.