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| __init__(self,
protein_st,
ligand_st,
**kwargs) |
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update(self,
**kwargs)
updates states of options |
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reorder_solute(self,
st)
reorder atoms so that the very first atom is located close to origin
to prevent solute to be shifted to other images. |
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| createTip4pFfio(self,
ct) |
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make_canonical_solvent(self,
st)
Fix atomic order to O H H |
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prepareStructures(self)
Prepare -solute, -protein, -ligand.mae files. |
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_writeStructures(self,
jobname)
write structures as mae files |
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writeMSJ(self,
excluded_atoms=None)
Write multisim file |
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write(self,
jobname,
suffix='maegz')
Call all write fuctions |
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run(self,
jobname,
host,
cpu)
Run WaterMap Job |
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