AMBER Archive (2004)

Subject: Re: AMBER: Atom Labels

From: Viktor Hornak (hornak_at_csb.sunysb.edu)
Date: Tue Jun 29 2004 - 15:53:41 CDT

rdparm (which is ptraj thrown into command mode) can list the atom
information (including atom type):

rdparm <your topology>

and type command 'atoms' (or 'printAtoms')

Cheers,
-Viktor

Karl N. Kirschner wrote:

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