/tools/perses
perses
choderalab/perses
summary
Perses is a software tool designed for conducting expanded ensemble simulations, allowing users to explore chemical and mutational spaces. It provides functionalities for molecular dynamics and free energy perturbation calculations, making it useful for researchers in computational chemistry.
description
Experiments with expanded ensembles to explore chemical space
topics
molecular-designpythonmolecular-dynamicsfree-energy-perturbationsimulationexpanded-ensemblesopenmmrelative-free-energy
Ratings
N/A
0 ratings
Rate this tool: