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

Installation

Install the binary with

pip install optrs

or the Python API.

Usage

Optimise a molecule provided as a .xyz file

optrs molecule.xyz

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

Features

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