VMD-L Mailing List

From: Mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Wed Mar 30 2016 - 09:37:49 CDT

Hi all,
         I am trying to generate force field parameters for a molecule
which contains 41 atoms. Except dihedral parameters, I am able to generate
charges, bonded parameters. I am trying to fit dihedrals and tried to
refine it but still the fit is not perfect. Please find the attached
torsional profiles. My queries are as follows:

1) Is there any way to identify individual dihedrals contribution by
looking at entire dihedral fitting profile?
2) FFTK does not consider dihedrals containing hydrogens, then how does it
generate dihedral parameters for those torsionals?

Your help will be highly appreciated. 

-- 
Thanks and Regards,
Mohan Maruthi

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