QMMM output without QM part


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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