VMD-L Mailing List
From: Christian Jorgensen (chrisjorg_at_gmail.com)
Date: Fri Dec 06 2013 - 05:07:42 CST
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*Francesco, *
*Currently ffTK does not support the parameterization of improper terms
(it's on the list). It is of note; however, that there are very few cases
in which improper terms are required for CGenFF (e.g. carbonyls, planar
non-cyclic nitrogens). Aromatics generally do not require improper angle
terms because the torsion potentials are stiff, along with the additional
constraints of bonded terms within a cyclic context. It's worth taking a
look through CHARMM and CGenFF parameters to see exactly there improper
terms are employed and where they are not (I was surprised at how few
chemical groups require them). ____________*
Hi there,
I'm wondering if as of Dec. 2013 there is an update regarding the
feasibility of parametrising improper torsions in FFTK?
Thank you in advance
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- Maybe in reply to: Francesco Pietra: "Fwd: FFTK scan torsions aromatics"
- Next in thread: Christian Jorgensen: "Re: FFTK scan torsions aromatics"
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