https://github.com/mohebifar/openmm-transformer

A cleaner way to manage custom forces in OpenMM
https://github.com/mohebifar/openmm-transformer

openmm

Last synced: 16 days ago
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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 (about 5 years ago)
• Default Branch: master
• Last Pushed: 2019-08-24T16:31:50.000Z (about 5 years ago)
• Last Synced: 2024-10-10T22:15:08.998Z (about 1 month ago)
• Topics: openmm
• Language: Python
• Size: 3.91 KB
• Stars: 4
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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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)

```