From NWChem
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Just Got Here
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| 11:05:25 AM PST - Sat, Feb 4th 2012 |
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Hi,
I want to perform a qmmm optimization with nwchem 6.1. First I prepare my system that come from amber with this script.
The system is completely uncharged.
start test
prepare
source complex.pdb
new_top new_seq
new_rst
solvent name WAT model spce
modify segment 1 quantum
update lists
ignore
write test_ref.pdb
write test_ref.rst
end
task prepare
I have put the resid 1 as quantum, this resid is charged (-1)
How I put the charge for the qm region in the following script qmmm.nw and is it mandatory to give the charge for the qm region or not.
permanent_dir ./perm
scratch_dir ./data
start test
md
msa 200000
system test_ref
end
basis
* library 6-31++g
end
dft
xc b3lyp
end
qmmm
region all
maxiter 100 3000
ncycles 5
density espfit
xyz foo
end
task qmmm dft optimize
Thx very much
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