VMD-L Mailing List

From: David Sáez (davidsaezsan_at_gmail.com)
Date: Fri Jan 24 2020 - 23:07:00 CST

Hello everyone,

I am working on the parametrization of a small molecule using the superb
tool called FFToolkit and Gaussian 16. Up to now, it has worked great. Now,
in the dihedral section I am facing problems. When trying to find
parameters to reproduce the QM potential, I get this plot:

https://www.dropbox.com/s/w0h6t27vs0z05ru/Selecc_024.png?dl=0

Is it normal for the preliminary MM potential to be so high in comparison
to the QM potential? Should I take a look on the other elements of
interaction (charges, angles, bonds) because they could be raising the
energy too much?

Thanks for your time.

David.