AMBER Archive (2004)

Subject: AMBER: Atom Labels

From: Karl N. Kirschner (crux5_11_at_yahoo.com)
Date: Tue Jun 29 2004 - 15:36:22 CDT

Hey all,
  I am trying to setup an Onium calculation in
Gaussian, where I am using the parm94 force field.
Part of the input requires correctly assigning the
atom types by its characters (ie. CT, OH, HC). I have
built a topology using leap, but the atom types appear
to reported as numbers (ie. 1, 2, 3), which I can't
use. Is there a way to print out the atom type using
characters instead of numbers (rdparm, carnal, ptraj)?
 My system size is about 8000 atoms.

Thanks for the help,
Karl

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Karl Nicholas Kirschner, Ph.D.
Assistant Professor of Chemistry
Hamilton College, NY 1323
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Karl Nicholas Kirschner, Ph.D.
Assistant Professor of Chemistry
Hamilton College, NY 1323
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