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Sourcecode: pymol version File versions


# python

from chempy import io
from chempy import protein
from chempy import protein_mmff
from chempy import bond_mmff

#print 'normal'
#print 'n_terminal'
#print 'c_terminal'
model= io.pdb.fromFile("../../test/dat/pept.pdb")

model= protein.generate(model,forcefield=protein_mmff,bondfield=bond_mmff)

for a in model.atom:
   a.numeric_type = protein_mmff.alpha_map[a.text_type]
sm = 0
for a in model.atom:
   sm = sm + a.partial_charge

print " prot: net partial charge on protein is %8.3f" % sm
print " prot: (this should be integral)!"


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