https://github.com/schneiderfelipe/scripts

A collection of scripts. Mostly computational chemistry.
https://github.com/schneiderfelipe/scripts

bash-script computational-chemistry intrinsic-reaction-coordinate nudged-elastic-band orca-quantum-chemistry python-script

Last synced: 7 days ago
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A collection of scripts. Mostly computational chemistry.

• Host: GitHub
• URL: https://github.com/schneiderfelipe/scripts
• Owner: schneiderfelipe
• License: mit
• Created: 2020-01-10T20:14:07.000Z (almost 5 years ago)
• Default Branch: master
• Last Pushed: 2024-05-14T22:31:29.000Z (8 months ago)
• Last Synced: 2024-12-17T02:33:55.410Z (17 days ago)
• Topics: bash-script, computational-chemistry, intrinsic-reaction-coordinate, nudged-elastic-band, orca-quantum-chemistry, python-script
• Language: Python
• Homepage: https://github.com/schneiderfelipe/scripts
• Size: 50.8 KB
• Stars: 8
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# scripts

A collection of scripts.

Mostly computational chemistry.

## Installation

```

cd

git clone [email protected]:schneiderfelipe/scripts.git

```

(If you clone this repository not your home directory, please also run

something like `cd; ln -s /path/to/scripts .`.)

Now add the following lines to your `~/.bashrc` (or, if you use Zsh,

`~/.zshrc`):

```

export SCRIPTS=~/scripts

source $SCRIPTS/config_env.sh

```

## Scripts

- `interact.py`

- `irc.py`

- `metadyn.py`

- `rmsd.py`

- `swing.py`

- `wavejam.py`

- `interp.py`

- `itp.py`

- `minimize.py`

- `shuffle.py`

- `uvvis.py`