Dear users,
I have a small ligand including 18 atoms. I want to calculate all
parameters(charge,force constant,bond,angels) of this ligand for amber99
force field.
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-Submit
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-Additional Key
Words:Pop=MK
IOp(6/50=1)-Submit
3.) Now I will use antechamber. But There arent force constants,
dihedral,bonds.. in Gaussian output file.
...
# hf/6-31g geom=connectivity iop(6/50=1) pop=mk
-----------------------------------------------
Where is my mistake?
--
Ahmet Yıldırım
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Received on Fri Apr 25 2014 - 01:30:03 PDT
