optrs is a lightweight molecular mechanics optimisation code written in rust.

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Installation

Install the binary with

pip install optrs

or the Python API.

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Usage

Optimise a molecule provided as a .xyz file

optrs molecule.xyz

which will generate opt.xyz in working directory. API examples.

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Features

• UFF forcefield
• RB forcefield
• 3D structure generation
• Steepest decent optimisation