Using neural networks for enhanced sampling in computational biophysics
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Updated
Aug 17, 2017 - Jupyter Notebook
Using neural networks for enhanced sampling in computational biophysics
Using supervised machine learning to build collective variables for accelerated sampling
Additional plumed plugins
Run metadynamics simulations and analyse free energy surfaces
Fast estimation of ion-pairing for screening electrolytes
A package that allows you to read COLVAR output from Plumed and access data
Permutationally invariant networks for enhanced sampling (PINES)
Simulate interactions between two fully-charged PAA chains with varying amounts of CaCl2 added
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
A small tutorial for using plumed benchmark
Development version of plumed 2
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