Missing solvent in wtrst 5814

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When I use NWCHEM to carry out QM/MM simulations, the follows error message appeared :



QM/MM Energy


quantum energy                     -1931.052725196 (-.506998E+07  kjoule/mol)
quantum energy adjusted -1931.052725196 (-.506998E+07 kjoule/mol)
quantum energy internal -1930.865827633 (-.506949E+07 kjoule/mol)
Bq-nuclear energy 14.850767490 (0.389907E+05 kjoule/mol)
Bq-electron energy -15.037665053 (-.394814E+05 kjoule/mol)
classical energy NaN ( NaN kjoule/mol)
total qmmm energy NaN ( NaN kjoule/mol)




**********
* 0: Missing solvent in wtrst 5814
**********
0:0::: 5814
Last System Error Message from Task 0:: Invalid argument

The input nw file is as follows:

echo

start 2IKG

memory total 6000 Mb
permanent_dir ./perm
scratch_dir ./data

charge -1

prepare
read 2IKG_opt.rst
write 2IKG_opt_bak.rst
end

task prepare

basis
* library aug-cc-PVDZ 
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 2IKG_opt
sd 2000 init 0.01 min 1.0e-5 max 0.05
cutoff 1.0 qmmm 1.0
noshake solute
msa 6000
mwm 10000
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 2IKG_opt.rst
write 2IKG_opt_final.pdb
end

task prepare

Who can tell me how to solve this problem?

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Judging by Nan for classical energy, you have some problems with your setup. Try running prepare and see if you get the same PDB file that you put in.


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