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Committer: ckloss <ckloss@fluid38.(none)>

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On branch master
 Initial commit for lpp, version 2011-10-11
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ckloss
2012-02-03 14:10:31 +01:00
commit 80592c0da1
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examples/test_pair.py Normal file
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# simple test of pair tool
# requires files/data.rhodo
p = pair("lj/charmm/coul/charmm")
d = data("files/data.rhodo")
p.coeff(d)
p.init(8.0,10.0)
ev,ec = p.single(5.0,1,2,0.5,-0.5)
print "Energies",ev,ec
print "all done ... type CTRL-D to exit Pizza.py"