I would like to map QM output (a GAMESS (US) job) in a new residue, not mapped in the CHARMM FF.
Finding the Bonds/force constant is an easy task to do, and I already done. But I miss the angle/dihedral parameters.
I found a section of wavenumber in cm^-1. Anyhow, I am not sure it is right to use those parameters.
I have already checked the "Parameterizing a Novel Residue" tutorial and other tutorial, but no explanations are provided. I also searched the web, maybe I am just missing some link.
Can anyone help? Can anyone suggest one (or more) reference?
http://compbio.chemistry.uq.edu.au/mediawiki/upload/2/2a/Seminario_Hess2FF.pdf
Best
Hello everyone,
I want to calculate bond angles by GAMESS-US and when I run the optimization calculation, I just get the inter-nuclear distances but not angles. So, could anyone help me for that?
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