Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
https://github.com/Colvars/colvars
Collective variables library for molecular simulation and analysis programs
collective-variables enhanced-sampling free-energy gromacs lammps molecular-dynamics namd simulation tinkerhp vmd
Last synced: 24 Jun 2024
https://github.com/danieljsharpe/DISCOTRESS
🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains
continuous-time-markov-chain ctmc dtmc enhanced-sampling k-shortest-paths kinetic-monte-carlo markov-chain markov-chains markov-model markov-process markovian-dynamics network-dynamics random-walk rare-events simulation simulation-algorithms stochastic-processes stochastic-simulation stochastic-simulation-algorithm
Last synced: 31 May 2024
https://github.com/luigibonati/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
collective-variables data-driven enhanced-sampling machine-learning python
Last synced: 08 Apr 2024
