From NWChem
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| 4:48:53 AM PDT - Sun, Sep 23rd 2012 |
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When I carried out QM/MM simulation using NWCHEM 6.0. The following error message disappeared. How can I solve this problem?
Caching 1-el integrals
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dft_inpana: non-integral # of electrons ? 0
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current input line :
61: task qmmm dft optimize
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There is an error in the input file
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The input file is as follow:
echo
start 1YEI
memory total 6000 Mb
permanent_dir ./perm
scratch_dir ./data
charge -2
prepare
read 1YEI_opt.rst
write 1YEI_opt_bak_1.rst
end
task prepare
basis
* library 6-31g*
end
driver
maxiter 400
end
scf
singlet
rhf
maxiter 400
direct
print "parameters"
print "information"
print "convergence"
end
dft
xc m06-2x
iterations 400
print "coulomb fit"
print "intermediate energy info"
print "intermediate evals"
end
md
system 1YEI_opt
sd 2000 init 0.01 min 1.0e-5 max 0.05
cutoff 1.0 qmmm 1.0
noshake solute
print step 1 extra
print energies 1
end
qmmm
region qmlink mm_solute solvent
method bfgs sd sd
maxiter 400 2000 2000
ncycles 60
density espfit
end
task qmmm dft optimize
prepare
read 1YEI_opt.rst
write 1YEI_opt_final_1.pdb
end
task prepare
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