diff --git a/mosdef_gomc/components/solvents/__init__.py b/mosdef_gomc/components/solvents/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/mosdef_gomc/components/solvents/water.py b/mosdef_gomc/components/solvents/water.py new file mode 100755 index 00000000..34a38ae6 --- /dev/null +++ b/mosdef_gomc/components/solvents/water.py @@ -0,0 +1,18 @@ +import numpy as np + +from mbuild.compound import Compound +from mbuild.tools.tiled_compound import TiledCompound + + +class Water(Compound): + """An SPC water box.""" + def __init__(self): + super(Water, self).__init__() + + self.append_from_file('spc216.pdb', + relative_to_module=self.__module__) + self.periodicity = np.array([1.0, 1.0, 1.0]) + +if __name__ == "__main__": + s = Water() + s.visualize(show_ports=True)