[gmx-users] Problems in bonded parameters for nitrate with OPLS in GROMACS

[Alexandre Suman de Araujo]

Hi GMXers

I'm trying to use in my simulations the nitrate ion defined in OPLS (ffoplsaa.atp) force field
as atom-types opls_787 and opls_788, but when I look at OPLS bonded parameters
in ffoplsaabon.itp I can't find bonds, angles or dihedral parameters with it's
bond_type (N and O as defined in ffoplsaanb.itp). Are these bond_types correct?
If yes, where are the bond parameters for them? Does anybody know the paper
where these parameter were published?


Thank's

-- 
Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil