RSSimTools

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  • License: MIT License
  • Author: Gavin Bascom
  • Requires: Python >=3.6
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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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Avatar for jananzhu from gravatar.com jananzhu

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  • License: MIT License
  • Author: Gavin Bascom
  • Requires: Python >=3.6
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0.0.4

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0.0.2

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0.0.1

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