From 28cef99390c9ea9d4c948f8c47b2e8a10b0f6324 Mon Sep 17 00:00:00 2001 From: Andrew Summers Date: Sun, 22 Feb 2015 18:54:58 -0600 Subject: [PATCH] Added 'water.py' solvent component --- mbuild/components/solvents/water.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100755 mbuild/components/solvents/water.py diff --git a/mbuild/components/solvents/water.py b/mbuild/components/solvents/water.py new file mode 100755 index 000000000..34a38ae66 --- /dev/null +++ b/mbuild/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)