You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
29 lines
856 B
29 lines
856 B
2 years ago
|
# 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
|
||
|
|
```
|