Project description

RSSimTools

OpenMM Wrappers for General and Enhanced MDSimulations

This repo contains several simulation classes wrapped around openMM infrastructure that allow for rapid devlopment and usage of various MD Simulations.

Currently Supported are the following simulations: Minimization, Standard MD (base class); Heating and Equil MD simulations (NVT and NPT respectively), solvent scaled MD, random accelerated MD, and metadynamics MD.

Current usage and more extensive documentation is hosted here: https://www.notion.so/redesignscience/RS-SimTools-Docs-9d376e7aef624e40be057a8dc680abab

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0.0.4

Sep 24, 2020

0.0.3

Sep 16, 2020

0.0.2

Sep 11, 2020

This version

0.0.1

Sep 2, 2020

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