Usage

Installation

$ pip install molecular-simulations -U

Example

from molecular_simulations.build import ExplicitSolvent
from molecular_simulations.simulate import Simulator
from pathlib import Path

pdb_file = Path('/path/to/file.pdb')
out_path = Path('/path/to/sim_inputs')
builder = ExplicitSolvent(out_path, pdb_file)
builder.build()

sim = Simulator(builder.out, builder.out.with_suffix('inpcrd'))
sim.run()