Skip to content

Commit

Permalink
Added 'water.py' solvent component
Browse files Browse the repository at this point in the history
  • Loading branch information
summeraz committed Feb 23, 2015
1 parent 43b6471 commit 28cef99
Showing 1 changed file with 18 additions and 0 deletions.
18 changes: 18 additions & 0 deletions mbuild/components/solvents/water.py
Original file line number Diff line number Diff line change
@@ -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)

0 comments on commit 28cef99

Please sign in to comment.