20 lines
411 B
Python
20 lines
411 B
Python
# python
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from chempy import io
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from chempy import protein
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from chempy import protein_amber99
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model= io.pdb.fromFile("../../test/dat/pept.pdb")
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model= protein.generate(model,forcefield=protein_amber99)
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sm = 0
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for a in model.atom:
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sm = sm + a.partial_charge
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print(" prot: net partial charge on protein is %8.4f" % sm)
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print(" prot: (this should be integral)!")
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io.pkl.toFile(model,"generate_amber.pkl")
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