Hello everyone,
Does anybody know where I can find on the web a definition file for Q- CHEM (in file) that contains a structure of pebtide?
Thank you
Hi Koby,
Can you please clarify what you mean? If you’re looking for Cartesian coordinates of a peptide, you could build such a structure in IQMol (amino acid moieties are available there). IQmol’s menus will also help you to set up an input file to run Q-Chem on this structure.
Hi,
Thanks for your answer.
What I’m looking for is to run QCHEM on some pebtide and find the position of the atoms which have minimum energy.
My question is how to build the in file?
I assume, and correct me if I’m wrong, that I need to specify all the atoms of the pebtide in the in file.
That is correct. I suggest that you try IQmol to build the structure, it will provide coordinates for the atoms and will help you to set up a Q-Chem input file for a geometry optimization, which is what you want in order to find the minimum-energy structure.