[gmx-users] bonded interactions in Gromos96
jalemkul at vt.edu
Fri Oct 11 19:38:12 CEST 2013
On 10/11/13 1:31 PM, Ehsan Sadeghi wrote:
> Thanks Justin.
> Do you know how can I find these coefficients for the atom interactions which are not defined in Gromos? I have (-(CF2CF2)4 -)(-O-CF2CF(CF3 )-O-CF2 CF2-SO3H) molecule. I need C-F, C-S, C-S-O interactions. Can I use predefined ones? which one?
Bond lengths typically come from crystallography and force constants from
spectroscopy. If they don't already exist in the parent force field and no one
has derived them in subsequent work, you're stuck deriving them yourself based
on whatever experimental evidence is available.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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