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rinikerlab / Ensembler

Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, comparability, and reproducibility of scientific code developments.
https://rinikerlab.github.io/Ensembler/index.html
MIT License
50 stars 9 forks source link

Enhanced sampling #6

Closed linkerst closed 4 years ago

linkerst commented 4 years ago
RiesBen commented 4 years ago

single forces for states in linear coupled class function suggestion:

def forcesA(pos):
    return self.constants[self.Va].dvdpos(pos)
linkerst commented 4 years ago

aMD will not be added in the current version