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ReplicaExchangeMD.jl

This repository contains work done by Jaydev Singh Rao towards the completion of Google Summer of Code 2022 (Project Link).

All the work done and the process has be logged in this page as a journal.

Implementation of parallel Replica Exchange Molecular Dynamics simulation based on Molly.jl.

The simulators that are implemented include:

  1. TemperatureREMD : for parallel temperature replica exchange.
  2. HamiltonianREMD : for parallel hamiltonian replica exchange.

These simulations are performed on a ReplicaSystem type which is a subtype of AbstractSystem type from AtomsBase.jl. ReplicaSystem acts as a container for different replicas of the System for a replica-exchange simulation.

The interface provided by in this codebase also allows one to define their own custom REMD simulators. Refer to Molly.jl docs for more information.

NOTE: All of the code from this repositary has been merged into Molly.jl. So anyone can directly use these simulators and provided interface from the releases of the main library.

Documentation

For documentation, please refer to the Molly.jl docs.