Collective variables library for molecular simulation and analysis programs
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Updated
Jun 4, 2024 - C++
Collective variables library for molecular simulation and analysis programs
scalable molecular simulation
Development version of plumed 2
asyncmd is a library to write concurrent code for setup, run and analysis of molecular dynamics simulations using pythons async/await synthax.
Python Suite for Advanced General Ensemble Simulations
A unified framework for machine learning collective variables for enhanced sampling simulations
Useful Collective Variables for OpenMM
Extended Phase-Space Simulations with OpenMM
Simple tools for obtaining time from biased molecular dynamics simulations
Weighted Ensemble simulation framework in Python
Unified Free Energy Dynamics (UFED) simulations with OpenMM
A python package for simulating sampling behaviors of enhanced sampling simulations
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
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.
Platform-agnostic OpenMM Forces
An OpenMM plugin for slicing nonbonded interactions based on particle classification
Deep learning for collective variables.
Code and example notebook demostrating usage of Tangent Space Least Adaptive Clustering algorithm for molecular dynamics simulations with known collective variables
Input files for self-rbfe
Wrapper for HOOMD-blue simulation data into DLPack data structures
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