# 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](https://orcaforum.kofo.mpg.de/app.php/portal)
2. [DFTB+](https://dftbplus.org/) 
3. [GROMACS](https://manual.gromacs.org/current/download.html)
4. [DOCK6](https://dock.compbio.ucsf.edu/DOCK_6/index.htm)
5. [DCDFTBMD](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en)
6. [Quantum Espresso](https://www.quantum-espresso.org/)
7. [xTB via Orca](https://github.com/grimme-lab/xtb)

## 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:
```bash
git clone https://git.mki.or.id/CoreDev/CMMDE
```
2. Change directory to CMMDE:
```bash
cd CMMDE
```
3. Install the code:
```bash
chmod +x install.sh
./install.sh
```