replica-exchange
There are 1 repository under replica-exchange topic.
choderalab / openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Language:Python 235rinikerlab / reeds
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.
Language:Python 27wehs7661 / ensemble_md
A python package for performing GROMACS simulation ensembles
Language:Python 11A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
Language:Python 9WayneDW / Variance_Reduced_Replica_Exchange_SGMCMC
Variance reduction in energy estimators accelerates the exponential convergence in deep learning (ICLR'21)
Language:C 8A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
Language:Jupyter Notebook 8jear2412 / BUQ-ODEsMCMC
Examples of several Markov Chain Monte Carlo methods such as t walk, emcee,Hamiltonian MC, Parallel Tempering HMC applied to UQ in ODEs
Language:Jupyter Notebook 4JaydevSR / ReplicaExchangeMD.jl
Replica Exchange Molecular Dynamics (GSoC 2022 Project)
Language:Julia 3narrowlyapplicable / stanRepEx
Replica Exchange Monte Carlo using PyStan2
Language:Python 2- Language:Rich Text Format 1
snsinfu / f95-replica-exchange
Simple replica-exchange Langevin dynamics in Fortran 95 that samples from a one-dimensional multi-stable potential surface.
Language:Jupyter Notebook 1A python package for simulating sampling behaviors of enhanced sampling simulations
Language:Python 1joabron / parallel-nanoalloys
A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
Language:Python 0- Language:C++ 0
