A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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# 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://git.mki.or.id/adit/CMMDE
```
2. Change directory to CMMDE:
```bash
cd CMMDE
```
3. Install the code:
```bash
chmod +x install.sh
./install.sh
```