replica-exchange
There are 15 repositories under replica-exchange topic.
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
rinikerlab/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.
wehs7661/ensemble_md
A python package for performing GROMACS simulation ensembles
wehs7661/REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
wehs7661/enhanced_sampling_tutorials
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
WayneDW/Variance_Reduced_Replica_Exchange_SGMCMC
Variance reduction in energy estimators accelerates the exponential convergence in deep learning (ICLR'21)
haoyangzheng1996/r2SGLD
The GitHub repository for "Constrained Exploration via Reflected Replica Exchange Stochastic Gradient Langevin Dynamics", ICML 2024
jear2412/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
JaydevSR/ReplicaExchangeMD.jl
Replica Exchange Molecular Dynamics (GSoC 2022 Project)
narrowlyapplicable/stanRepEx
Replica Exchange Monte Carlo using PyStan2
snsinfu/f95-replica-exchange
Simple replica-exchange Langevin dynamics in Fortran 95 that samples from a one-dimensional multi-stable potential surface.
wehs7661/sampling_simulator
A python package for simulating sampling behaviors of enhanced sampling simulations
joabron/parallel-nanoalloys
A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
larsgeb/MPI_MC3
MC3 RWMH using MPI.