Usage¶
Installation¶
To use molecular-simulations, first install it using pip:
Examples¶
1from molecular_simulations.build import ExplicitSolvent
2from molecular_simulations.simulate import Simulator
3from pathlib import Path
4
5input_pdb = Path('protein.pdb').resolve()
6builder = ExplicitSolvent(input_pdb)
7builder.build()
8
9sim = Simulator(builder.out, builder.out.with_suffix('.inpcrd'))
10sim.run()