Hi,
I am back with a new thread!
I am working on a QM/MM calculation between a methane and a hydrogen atom surrunded by an MM region.
This will allow me to study a colinear reaction beween CH4 and H where H is coming from far away ad is getting closer collinearly to C-H bond.
I just started using the QM/MM module of NWCHEM and following the QMM/MM appendix for my calculation.
NWCHEM dont recognize the H-H interaction and I only need to implement the vdW parameters for the QM region.
However, when I am running my input file, NWCHEM do not compute the QM part and I have only the results from the MM part in my output file.
What is the problem? What I am doing wrong?
Here is my input file :
prepare
source class.pdb
new_top new_seq
new_rst
modify atom 2:1C2 quantum
modify atom 2:1H0 quantum
modify atom 2:3H0 quantum
modify atom 2:8H4 quantum
modify atom 2:8H5 quantum
modify atom 2:H31 quantum
#modify segment 2 quantum
write path1.rst
write path1.pdb
end
task prepare
memory total 30720 mb
basis
H library cc-pvtz
C library cc-pvtz
end
SCF
doublet
END
TCE
scf
tilesize 5
ccsd(t)
END
md
system path1
end
qmmm
bqzone 13.0
end
task qmmm tce energy
In advance, Thank you a lot !
Guillaume
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