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 [email protected]
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