Python package for MD simulations. Currently supporting NVE, NVT simulations with Lennard-Jones potential.

• PyQT GUI
• Object-Oriented API
• Fast force computation using Cython

Python (pip) and gcc with math module

1. Clone the repo

git clone https://github.com/DarioZar/pymd.git

2. Install using pip

pip install ./pymd

from pymd.element import gen_element
from pymd.atoms import Atoms
from pymd.state import NVTAndersenState

argon = gen_element("Ar")
atoms = Atoms(N=256, rho=0.8, elem=argon)
state = NVTAndersenState(atoms=atoms, T0=1.2, Tbath=1.2, nu=5, rc=3)

output, trajectory = state.simulate(s=10000, dt=0.001, fSamp=100)

• To start the GUI, use

  pymd

  or

  python -m pymd

• To start the data analysis GUI, use

  pymdplot

  or

  python -m pymdplot