Development version of plumed 2
-
Updated
Jun 12, 2024 - C++
Development version of plumed 2
Collective variables library for molecular simulation and analysis programs
A unified framework for machine learning collective variables for enhanced sampling simulations
Software Suite for Advanced General Ensemble Simulations
scalable molecular simulation
Python Suite for Advanced General Ensemble Simulations
Weighted Ensemble simulation framework in Python
Enhanced protein mutational sampling using time-lagged variational autoencoders
Using supervised machine learning to build collective variables for accelerated sampling
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Using neural networks for enhanced sampling in computational biophysics
asyncmd is a library to write concurrent code for setup, run and analysis of molecular dynamics simulations using pythons async/await synthax.
Useful Collective Variables for OpenMM
An OpenMM plugin for slicing nonbonded interactions based on particle classification
Permutationally invariant networks for enhanced sampling (PINES)
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.
Simple tools for obtaining time from biased molecular dynamics simulations
Add a description, image, and links to the enhanced-sampling topic page so that developers can more easily learn about it.
To associate your repository with the enhanced-sampling topic, visit your repo's landing page and select "manage topics."