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