Development version of plumed 2
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Updated
Sep 27, 2024 - C++
Development version of plumed 2
Collective variables library for molecular simulation and analysis programs
Software Suite for Advanced General Ensemble Simulations
Python Suite for Advanced General Ensemble Simulations
A unified framework for machine learning collective variables for enhanced sampling simulations
Weighted Ensemble simulation framework in Python
Unified Free Energy Dynamics (UFED) simulations with OpenMM
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.
Using neural networks for enhanced sampling in computational biophysics
Enhanced protein mutational sampling using time-lagged variational autoencoders
scalable molecular simulation
Using supervised machine learning to build collective variables for accelerated sampling
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.
Wrapper for HOOMD-blue simulation data into DLPack data structures
Simple tools for obtaining time from biased molecular dynamics simulations
Plugin for OpenMM providing simulation data wrappers as DLPack data structures
🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains
asyncmd is a library to write concurrent code for setup, run and analysis of molecular dynamics simulations using pythons async/await synthax.
Development version of PLUMED 2 which includes the VES code for performing variationally enhanced sampling simulations
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