Welcome to ease4lmp’s documentation!

ease4lmp aims at preparing Lammps’ simulations using ASE (Atomic Simulation Environment). ASE has a lot of functionalities to manipulate atoms, and can be interfaced with many molecular dynamics (MD) and quantum mechanics (QM) simulators (including Lammps). However, it lacks two abilities essential for conducting classical MD simulations: (1) considering bonds connecting atoms and angles/dihedrals/impropers defined by these bonds, and (2) setting different forcefield types to atoms with the same atomic number. To make up the lack of abilities, ease4lmp has BondedAtoms class extending ase.Atoms class with ‘bonds’ data and ‘types’ data. In addition, after creating and customizing atomic data (positions, velocities, etc.) using a BondedAtoms instance, a Lammps’ data (or molecule) file required for simulation can be created from the instance by using a instance of ease4lmp’s LammpsWriter class.

Prerequisites

Install

Conda.

conda install -c irista56 ease4lmp

Clone and install.

git clone https://github.com/irisTa56/ease4lmp.git
cd ease4lmp
python setup.py install

Download and install from this repository using pip.

pip install git+https://github.com/irisTa56/ease4lmp.git

Acknowledgement

This project would not be possible without the following great open-source projects.

Indices and tables