# 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](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)

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