Development version of plumed 2
-
Updated
Sep 22, 2024 - C++
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
A small tutorial for using plumed benchmark
Simulate interactions between two fully-charged PAA chains with varying amounts of CaCl2 added
Add a description, image, and links to the plumed topic page so that developers can more easily learn about it.
To associate your repository with the plumed topic, visit your repo's landing page and select "manage topics."