Molecular Dynamics Analysis Python Packages

fastmdx

Software for automated molecular dynamics exploration

fastmdanalysis

Software for automated molecular dynamics exploration

colvars-finder

A package to find collective variables of dynamical systems by training neural networks

ramannoodle

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

fastmdxplora

Software for automated molecular dynamics exploration

fishmol

A python molecular dynamics data analysis tool.