|
|
| __init__(self,
protein_st,
ligand_st,
**kwargs) |
|
|
|
|
update(self,
**kwargs)
updates states of options |
|
|
|
|
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. |
|
|
|
|
| createTip4pFfio(self,
ct) |
|
|
|
|
make_canonical_solvent(self,
st)
Fix atomic order to O H H |
|
|
|
|
prepareStructures(self)
Prepare -solute, -protein, -ligand.mae files. |
|
|
|
|
_writeStructures(self,
jobname)
write structures as mae files |
|
|
|
|
writeMSJ(self)
Write multisim file |
|
|
|
|
write(self,
jobname,
suffix='maegz',
hostname=None,
cpus=None)
Call all write functions |
|
|
|
|
run(self,
jobname,
host,
cpu)
Run WaterMap Job |
|
|