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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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README.md

Computational Molecular and Material Design Environment (CMMDE)

Background

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

About CMMDE

CMMDE is a set of tools based on Python for running computational jobs, as well as analyzing, visualizing, and post-processing the results in free/libre and open source applications for computational molecular & material design.

Core developers: Adit, Atthar, Hasan, MAM, Tommy Contributors: Athiya MH, Arifin, Daniel Core reviewers: Igun, Imam, Parsaoran Committed users: Yusthinus, Veli, Mirella, Riyanto, Badra, Hilda, Rustaman, Edu

Tahap kedua peluncuran CMMDE, didahului workshop:

15 Agustus 2022: Workshop on Text-Based CMMDE

16 Agustus 2022: Workshop on Web-Based CMMDE Launching CMMDE: Web-Based Version Launching Consortium on Computational Science Development (Konsorsium Pengembangan Sains Komputasi)

Informasi lebih lanjut: cmmde@mki.or.id

Installation

  1. Cloning the repository:
git clone https://git.mki.or.id/CoreDev/CMMDE
  1. Change directory to CMMDE:
cd CMMDE
  1. Install the code:
chmod +x install.sh
./install.sh