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
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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