Dear All,<br><br>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:<br><br>opls_557 14.00670 ; N1 in imidazole<br>
opls_558 12.01100 ; C2 in imidazole<br> opls_559 14.00670 ; N3 in imidazole<br> opls_560 12.01100 ; C4 in imidazole<br> opls_561 12.01100 ; C5 in imidazole<br> opls_562 1.00800 ; H1 in imidazole<br> opls_563 1.00800 ; H2 in imidazole<br>
opls_564 1.00800 ; H4 in imidazole<br> opls_565 1.00800 ; H5 in imidazole<br><br>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.<br>
<br>Jacob Harvey<br clear="all"><br>-- <br>--<br>Jacob Harvey<br><br>Graduate Student<br><br>University of Massachusetts Amherst<br><br><a href="mailto:j.harv8@gmail.com">j.harv8@gmail.com</a><br>