[gmx-users] bonded interactions in Gromos96

Justin Lemkul 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.
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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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