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12 lines
256 B
Python
12 lines
256 B
Python
# simple test of pair tool
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# requires files/data.rhodo
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p = pair("lj/charmm/coul/charmm")
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d = data("files/data.rhodo")
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p.coeff(d)
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p.init(8.0,10.0)
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ev,ec = p.single(5.0,1,2,0.5,-0.5)
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print "Energies",ev,ec
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print "all done ... type CTRL-D to exit Pizza.py"
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