[gmx-users] OPLS-AA forcefield parameters

Jacob Harvey j.harv8 at gmail.com
Sat Apr 4 20:00:23 CEST 2009

Dear All,

I am trying to use the OPLS-AA force field to model some imidazole
containing compounds. I've noticed that imidazole units are referenced in
the ffoplsaa.atp file as the following:

opls_557   14.00670  ; N1  in imidazole
 opls_558   12.01100  ; C2  in imidazole
 opls_559   14.00670  ; N3  in imidazole
 opls_560   12.01100  ; C4  in imidazole
 opls_561   12.01100  ; C5  in imidazole
 opls_562    1.00800  ; H1  in imidazole
 opls_563    1.00800  ; H2  in imidazole
 opls_564    1.00800  ; H4  in imidazole
 opls_565    1.00800  ; H5  in imidazole

But there are no parameters for these atoms in the ffoplsaa.rtp file. Does
anyone know how I can go about naming these atoms in my pdb file? Thank you
in advance.

Jacob Harvey

Jacob Harvey

Graduate Student

University of Massachusetts Amherst

j.harv8 at gmail.com
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