AMBER Archive (2004)

Subject: Re: AMBER: Problem in loading a PDB file in Leap - Please help me

From: Mike (amber_list_at_speedpost.net)
Date: Sat Apr 17 2004 - 12:35:22 CDT

Hi,

Thanks for your reply.

Actually, i have tried the option of changing to MG2 already...and
ions94.lib was also loaded already...

The error message i got now was ..

FATAL: Atom .R<MG2 295>.A<MG2 2> does not have a type.

Am i missing anything? ... I tried both MG and MG2...but i was not
successful in getting prmtop file.

Thanks
Mike
On Fri, 16 Apr 2004 22:55:43 -0700 (PDT), "Bill Ross" <ross_at_cgl.ucsf.edu>
said:
> > I am still getting the error
> >
> > FATAL: Atom .R<MG 295>.A<MG 1> does not have a type.
> >
> > Can you please let me know how should i go about this?
>
> If you type 'list' in leap you will notice that there is no
> residue called 'MG', however there is one called 'MG2',
> assuming that ions94.lib has been loaded. A 'desc MG2' in
> leap will show that the atom is named 'MG'. This indicates
> that your atom name in the pdb is correct, however the
> residue name should be 'MG2'.
>
> Bill
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