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Asynchronous Replica Exchange Framework for Heterogeneous Computing by using OpenMM engine
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README.md

ASyncRE-OpenMM

VERSION 0.2.0

ASynchronous Replica Exchange for OpenMM (ASyncRE-OpenMM) is an extensible Python package enabling asynchronous parallel replica exchange molecular simulations with OpenMM on heterogeneous computing environments as well as on omogeneous high performance clusters.

This code is adapted from the AsyncRE package for the IMPACT program.

Credits

This software is developed and maintained by Emilio Gallicchio's lab with support from current and past grants from the National Science Foundation (ACI 1440665 and CHE 1750511).

Authors:

Emilio Gallicchio egallicchio@brooklyn.cuny.edu Baofeng Zhang baofzhang@gmail.com Rajat Pal rajatfor2014@gmail.com

This code is adapted from the AsyncRE package for the IMPACT program.

Citation

Asynchronous Replica Exchange Software for Grid and Heterogeneous Computing

Installation & Usage

This version of ASyncRE is tailored to Single-Decoupling Alchemical calculations. See the OpenMM SDM Workflow for installation instructions and tutorials.

See examples for temperature replica exchange tutorials.

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