All-atom (fully atomistic) molecular dynamics simulations

g_permute: Permutation-reduced phase space density compaction
Biomolecular processes are governed by free energy changes and thus depend on a fine-tuned interplay between entropy and enthalpy. To …
F. Reinhard, O.F. Lange, Jochen Hub, J. Haas, H. Grubmüller
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g_permute: Permutation-reduced phase space density compaction