plumed

Development version of plumed 2

molecular dynamics simulation and analysis. 分子动力学模拟和分析。

Using supervised machine learning to build collective variables for accelerated sampling

Using neural networks for enhanced sampling in computational biophysics

Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.

Fast estimation of ion-pairing for screening electrolytes

The PLUMED-NEST repository

Additional plumed plugins

singularity definitions of GROMACS

Run metadynamics simulations and analyse free energy surfaces

A package that allows you to read COLVAR output from Plumed and access data