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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Received on Tue Jun 29 2004 - 21:53:00 PDT
