AMBER Archive (2004)

Subject: Re: AMBER: Atom Labels

From: German Sciaini (gsciaini_at_q1.fcen.uba.ar)
Date: Wed Jun 30 2004 - 06:36:14 CDT

Hi K, if you are trying to do a single calculation in Gaussian. You can
take the frame which you wish using VMD for instance and then use some
editor to replace de atom names for the required for Gaussian.

G.

At 01:36 p.m. 29/06/2004 -0700, you 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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