- Create a Configutation.py & write in it:
CHR_TYP = "RESP-X1"
# To use the density of MEP points defined by U. Ryde
SURFMK_MEPCALC = "IOp(6/33=2,6/41=10,6/42=17)"
FFPARM = "AMBERFF99SB"
# then you might test (be patient here):
MOD_GAUSSIAN_JOB = "Complex"
- You might need to create a Project.config file if the total charge
and spin multiplicity of your molecule does not equal 0 and 1,
respectively:
> I am trying the following procedure but I have a problem.
> http://www.teokem.lu.se/~ulf/Methods/resp.html >
> *Step 1:*Optimise the molecule with QM methods, typically B3LYP/6-31G*.
> *My step 1:* I optimized that ligand using Gaussian09
> (GaussView-Calculate-Gaussian Calculation Setup-Job
> Type->Optimization-Method-
> Ground State->DFT->Default Spin->B3LYP-Basis Set->6-31G(d)-Submit
>
> *Step 2:*Calculate the electrostatic potential. For the Amber-99SB force
> field, this should be done at the HF/6-31G* level (B3LYP/6-31G* if you have
> metal sites). Other force fields require other levels of theory.
> *My step 2:* For Calculation of electrostatic potential:
> Gaussview-Open-optimized .chk file
> Calculate-Gaussian Calculation Cetup-Job Type->Energy-Method-Ground
> State->Hartree-Fock->Default Spin->-Basis Set->6-31G(d)-Additional Key
> Words:Pop=MK
> IOp(6/50=1)-Submit.
>
> I get "Severe error 2070 message" in Step 2. I am using Gaussian 09
> Revision-C.01. Where is my mistake?
>
> *My step 3:* Finally I will use antechamber in this step.
