Lib.rs

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