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49 lines
1.6 KiB
49 lines
1.6 KiB
# Computational Molecular and Material Design Environment (CMMDE) |
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## Background |
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This software is developed for decreasing the barrier in using popular open-source computational chemistry software. Currently, CMMDE can use the following software: |
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1. [Orca](https://orcaforum.kofo.mpg.de/app.php/portal) |
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2. [DFTB+](https://dftbplus.org/) |
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3. [GROMACS](https://manual.gromacs.org/current/download.html) |
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4. [DOCK6](https://dock.compbio.ucsf.edu/DOCK_6/index.htm) |
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5. [DCDFTBMD](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en) |
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6. [Quantum Espresso](https://www.quantum-espresso.org/) |
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7. [xTB via Orca](https://github.com/grimme-lab/xtb) |
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## About CMMDE |
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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. |
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- Core developers: Adit, Atthar, Hasan, MAM, Tommy |
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- Contributors: Athiya MH, Arifin, Daniel |
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- Core reviewers: Igun, Imam, Parsaoran |
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- Committed users: Yusthinus, Veli, Mirella, Riyanto, Badra, Hilda, Rustaman, Edu |
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Tahap kedua peluncuran CMMDE, didahului workshop: |
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**15 Agustus 2022:** |
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Workshop on Text-Based CMMDE |
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**16 Agustus 2022:** |
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Workshop on Web-Based CMMDE |
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Launching CMMDE: Web-Based Version |
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Launching Consortium on Computational Science Development |
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(Konsorsium Pengembangan Sains Komputasi) |
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Informasi lebih lanjut: cmmde@mki.or.id |
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## Installation |
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1. Cloning the repository: |
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```bash |
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git clone https://git.mki.or.id/coredev/CMMDE |
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``` |
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2. Change directory to CMMDE: |
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```bash |
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cd CMMDE |
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``` |
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3. Install the code: |
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```bash |
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chmod +x install.sh |
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./install.sh |
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```
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