Comments (5)
thank you so much ,it worked now!
from htmd.
caps['P']=['ACE','NME']
this is a dictionary assignment statement. you cannot pass to a function an assignment
bmol = amber.build(pep,caps={'P': ['ACE','NME']},outdir='./',ionize=False)
this is the correct syntax. or this:
caps = {}
caps['P']=['ACE','NME']
bmol = amber.build(pep,caps=caps,outdir='./',ionize=False)
I guess the documentation is a bit confusing on that aspect.
from htmd.
thank you, the P in caps['P'] is the chain name? it return that not segment P in molecular, my pep.pdb is only one chain M.
from htmd.
it's the segment name.
print(mol.segid)
to see what the segment ID is
from htmd.
Great!
from htmd.
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