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Nanome Plugin to run minimization on selected structures

Project description

Nanome - Minimization

Minimization arranges the selected molecule to try to find a geometry where inter-atomic forces are as close to zero as possible.

Dependencies

nanome-minimization requires nanobabel to exist in the working directory, or for the path to be specified in the environment variable NANOBABEL.

Installation

$ pip install nanome-minimization

Usage

To start the plugin:

$ nanome-minimization -a plugin_server_address

In Nanome:

  • Activate Plugin
  • Select atoms to minimize
  • Click Run to immediately minimize or Advanced Settings to choose different options

License

MIT

Project details


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Files for nanome-minimization, version 0.3.0
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