From b1e949ad92be7b73bdce4cf890a48754861ce1e1 Mon Sep 17 00:00:00 2001 From: Andrew Summers Date: Sun, 22 Feb 2015 18:54:58 -0600 Subject: [PATCH 1/2] Added 'water.py' solvent component --- mosdef_gomc/components/solvents/water.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100755 mosdef_gomc/components/solvents/water.py 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) From 6394368c327fbe213439d21344680d2b572fbad4 Mon Sep 17 00:00:00 2001 From: Andrew Summers Date: Sun, 22 Feb 2015 18:56:00 -0600 Subject: [PATCH 2/2] Added init file for solvent components --- mosdef_gomc/components/solvents/__init__.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 mosdef_gomc/components/solvents/__init__.py diff --git a/mosdef_gomc/components/solvents/__init__.py b/mosdef_gomc/components/solvents/__init__.py new file mode 100644 index 00000000..e69de29b