https://github.com/mohebifar/openmm-transformer
A cleaner way to manage custom forces in OpenMM
https://github.com/mohebifar/openmm-transformer
openmm
Last synced: 4 months ago
JSON representation
A cleaner way to manage custom forces in OpenMM
- Host: GitHub
- URL: https://github.com/mohebifar/openmm-transformer
- Owner: mohebifar
- Created: 2019-08-24T16:20:09.000Z (almost 6 years ago)
- Default Branch: master
- Last Pushed: 2019-08-24T16:31:50.000Z (almost 6 years ago)
- Last Synced: 2025-02-28T10:04:14.581Z (5 months ago)
- Topics: openmm
- Language: Python
- Size: 3.91 KB
- Stars: 4
- Watchers: 2
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# openmm-transformer
> A cleaner way to manage custom forces in OpenMM
This project was initially created to simplify input files for running OpenMM simulations with the Buckingham nonbonded. This package comes with the buckingham force transformer by default.
## Transformers
### BuckinghamForce
Add a `BuckinghamForce` tag to your forcefield file using the following format:
```xml
```
Then in the simulation script use `BuckinghamTransformer` to prepare the ForceField file for OpenMM's parser:
```python
from openmm_transformer import BuckinghamTransformer
from simtk.openmm import app
with BuckinghamTransformer('my-buckingham-forcefield.xml') as b68:
forcefield = app.ForceField(b68)
```