AMBER Archive (2004)

Subject: Re: AMBER: metal atoms in Xleap

From: Rhonda Torres (torres_at_scripps.edu)
Date: Thu Aug 19 2004 - 11:57:04 CDT

Hi Atilio,

Please send your leap.log file to the list so we can better assess the
problem.

Thanks,

Rhonda

On Thu, 19 Aug 2004, Atilio Anzellotti wrote:

> Dear sir(s),
>
> I am trying to model some DNA-transition metal interactions, but
> xleap is not recognizing the metal atom. So far I have chosen
> leaprc.gaff as a source and I used the command: mods = loadamberparams
> frcmod.xxx, to load a valid force field for the metal ion. But when I
> select the complex, xleap cannot assign the atom type nor the charge
> to the metal.
>
> I will appreciate your help on this regard, and also all the
> information regarding working with metal ions in Amber that you can
> provide me.
>
> Thanks and Best Regards.
>
> Atilio Anzellotti.
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