additional to Dave's comment:
You can use ParmEd (run python script) to make modified pdb (then use it
for tleap to add missing sidechain).
import parmed as pmd
parm = pmd.load_file('4lzt_h.pdb')
for index, residue in enumerate(parm.residues):
if residue.name == 'MET':
residue.name = 'LEU'
excluded_mask = ':' + str(index +1) + '&!.C,CA,N,O,H'
parm.strip(excluded_mask)
parm.save("your_new.pdb", overwrite=True)
PS: This is in my TODO-list for pdb4amber
Hai
On Fri, Jan 27, 2017 at 3:47 PM, David Case <david.case.rutgers.edu> wrote:
> On Fri, Jan 27, 2017, Thakur, Abhishek wrote:
> >
> > Is there any command in tleap by which I can change Met to Leu?
>
> No: generally, you would need to edit the input PDB file, then load the
> modified PDB into tleap.
>
> ....dac
>
>
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Received on Fri Jan 27 2017 - 13:30:03 PST
