[gmx-users] united atom

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 28 22:21:14 CET 2009

Jamie Seyed wrote:
> Dear Users,
> I am looking for a good reference to find lj parameters for united atoms 
> representing ACETATE [CH3COO-] and PHOSPHATE [H2PO4-] or [HPO4 2-] 
> groups. I appreciate if some one guide me in a right direction. Many 
> Thanks in Advance/Jamie

Look up the primary reference for the force field you're interested in.  There 
is no generic paper describing LJ parameters for arbitrary molecules; these 
parameters are force-field dependent.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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