Hi,
Thanks for you reply.
The coordinates for the protein
is from the PDB databank.
The coordinate for the ligand also is
from the PDB.
I had generated the charges with antechamber.
these are the commands for leap.
source leaprc.gaff
loadamberprep inc.prpin
loadoff inc.lib
pr =loadamberparams incfrcmod
source leaprc.ff94
inciezm =loadpdb ezm.pdb
par =loadamberparams ezm.dat
bond inciezm.301.CA1 inciezm.141.OE2
set type inciezm.141.OE2 os
deletebond inciezm.301.CA1 inciezm.301.H15
set type inciezm.301.H16 h1
saveoff inciezm inciezm.lib
saveamberparm inciezm inciezm.top inciezm.crd
Layi
Received on Tue Jan 14 2003 - 00:46:49 PST
