Hi, NWchem users,
I am a beginner of NWCHEM program. I am trying to do some qmmm calculations for a cluster composed of a number of molecules. I found that if the cluster include 7 molecules (defined as seven segments), the calculation runs well. However, for larger cluster including more than 7 segments, I always got a error message saying " bgj_get_scf_method: error reading rtdb 1" . Below is my input file. I would be very appreciated if you have any suggestions for this problem.
Roy
Title "NPT-amber vdW"
start
permanent_dir .
scratch_dir .
prepare
system red_ref
source eim.pdb
new_top new_seq
- periodic
- box 4.0 4.0 4.0
modify segment 1 quantum
- modify atom 1:1FB quantum
- modify atom 1:2FB quantum
- modify atom 1:3FB quantum
- modify atom 1:4FB quantum
- modify atom 1:1BF quantum
- center
- orient
- update lists
- ignore
write red_ref.rst
write red_ref.pdb
end
task prepare
task shell "cp red_ref.rst red_qmmm.rst"
md
system red_qmmm
noshake solute
end
basis
* library "6-31g"
end
dft
xc b3lyp
end
qmmm
region all
- maxiter 5 5 5
- ncycles 3
density espfit
end
task qmmm dft energy
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