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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Aditya Wibawa Sakti 175a7c6f52
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README.md

Computational Molecular and Material Design Environment (CMMDE)

Introduction

This software is developed for decreasing the barrier in using popular open-source computational chemistry software. Currently, CMMDE can use the following software:

  1. Orca

  2. DFTB+

  3. GROMACS

  4. DOCK6

  5. DCDFTBMD

  6. Quantum Espresso

  7. xTB via Orca

Installation

  1. Cloning the repository:
git clone https://github.com/aditchemist/CMMDE
  1. Change directory to CMMDE:
cd CMMDE
  1. Install the code:
chmod +x install.sh
./install.sh