Hi,
I did docking process to find out the active site of recector molecule then I want to optimize the result using ONIOM in gaussian 09. How can I make input file in ONIOM from the result of docking process?
When you use Job inputs, add layers. Enzyme active site can be given first layer with high level of theory and other layer you can use low level of theory (mean small basis sets etc).
Gaussian manual page regarding the ONIOM input:
http://gaussian.com/oniom_technote/
I want to ask again, how to make ONIOM input file from PDB file which contains residue amino acid and ligand? I have tried to make ONIOM input file from PDB but I got error. The following I attach the files error that I always got.
Hi,
Can you please check that whether the calculation is running without error if you remove the pdb data from the gaussian input file(.gjf).
Easy way to do that , Open the file via Gview > Calculate> Gaussian Calculation Setup>General > Then untick write pdb data and save again as .gjf.
Dear all
I tried to make ONIOM input file. I have untick from pdb data and save as .gjf file, but I got error like this:
Error termination via Lnk1e in C:\G03W\l101.exe
How to solve the the error?
The following I attach the picture and input file.
An outstanding guide regarding to "How to make an input file for ONIOM Calculation" as follows: http://gaussian.com/oniom/
And "How to solve the error message in Gaussian" as follow: https://docs.computecanada.ca/wiki/Gaussian_error_messages
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms