I optimized a biomacromolecule with UFF method, then used IOp and pop=esp keywords for calculate biomacromolecule partial charges, these charges as QEq charges were calculated in .log file. But when open .log file in gaussview software, MM charges in the atom list section are empty. While, I need MM charges for do ONIOM.
Can anybody help me solve this problem?
My command line for calculate charges:
# UFF pop=esp IOP(1/66=1, 4/67=0, 99/20=740, 1/142=0)
Dear Monireh, can you check the possible actions from edit->mm charges... in the atom list editor?
Mrs/Miss/Mr. Dehkhodai,
You should add cube=potential to the route section.
Dear Dr. Bojidarka,
Thanks for your advice.
I done it, and added cube=potential to the my route section, but MM charges are still empty. Even atomic charges type option in GaussView software (Result/Charge distribution/Type) is inactive.
Are my keywords in command line for calculation of MM charges correct?
# UFF pop=esp IOP(1/66=1, 4/67=0, 99/20=740, 1/142=0)
Mrs/Miss/Mr. Dehkhodai,
You have requested in fact QEq charges with UFF not ONIOM, if, of course, your route section contains only the shown in your latter posting input-file.
They are obtained by (ONLY):
UFF=qeq
An example is given:
%chk=1.chk
---------
# uff=qeq
---------
1/38=1,56=1,64=2,66=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2/1;
4/20=10,24=3,67=1/2;
99/5=1,9=1/99;
........................
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.43017 0.25592 0.
H 0.4782 0.8981 0.
H -1.33854 0.8981 0.
H -0.43017 -0.38625 0.90837
H -0.43017 -0.38625 -0.90837
Iteration 1 DidFix=F DQMax= 7.26D-01 Tol= 1.00D-06
QEq charges: -0.725887T 0.181472T 0.181472T 0.181472T 0.181472T
Iteration 2 DidFix=F DQMax= 1.36D-01 Tol= 1.00D-06
QEq charges: -0.589735T 0.147434T 0.147434T 0.147434T 0.147434T
Iteration 3 DidFix=F DQMax= 2.46D-02 Tol= 1.00D-06
QEq charges: -0.614303T 0.153576T 0.153576T 0.153576T 0.153576T
Iteration 4 DidFix=F DQMax= 4.49D-03 Tol= 1.00D-06
QEq charges: -0.609814T 0.152454T 0.152453T 0.152453T 0.152453T
Iteration 5 DidFix=F 4pt extr DQMax= 1.02D-05 Tol= 1.00D-06
QEq charges: -0.610505T 0.152626T 0.152626T 0.152626T 0.152626T
Iteration 6 DidFix=F DQMax= 1.85D-06 Tol= 1.00D-06
QEq charges: -0.610506T 0.152627T 0.152627T 0.152627T 0.152627T
Iteration 7 DidFix=F DQMax= 3.38D-07 Tol= 1.00D-06
QEq charges: -0.610506T 0.152627T 0.152627T 0.152626T 0.152626T
Include all MM classes
Hello
To solve missing MM charges:
Edit atom listwe see ? in MM chargesclick on whole column to select itclear selection (by Edit assign MM charges all atom action:clear)
Edit assign MM charges (all atom action: assign MM charges).
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