AMBER Archive (2003)

Subject: Re: ALA-scan problem with mm_pbsa.pl

From: Natasja Brooijmans (nbrooij_at_itsa.ucsf.edu)
Date: Wed Apr 16 2003 - 13:14:55 CDT

Ha! That's the problem! Tabs instead of spaces. It's running now. Thanks a
lot!

Cheers,

Natasja

Natasja Brooijmans, Ph.D.
Visiting Post-Doctoral Scholar
Kuntz Laboratory
Department of Pharmaceutical Chemistry
University of California, San Francisco
San Francisco, CA 94143-2240
phone: 415-476 3986
fax: 415-502 1411
e-mail: nbrooij_at_itsa.ucsf.edu

On Wed, 16 Apr 2003, Holger Gohlke wrote:

> Dear Natasja,
>
> > I'm trying to do an alanine-scanning "experiment" on a protein-protein
> > complex. I selected several residues to mutate to ALA in the mm_pbsa.in.
> > The following error message comes to the screen:
> > MUTANT_ATOM2 0 already exists in MAK
>
> I put your ALA-scan input into my mm_pbsa.in file and I did not get any
> error message. Could you please check if you separated key-value entries
> on each line by spaces (not tabs). Otherwise you might want to send me
> your whole mm_pbsa.in so I can track down what might go wrong.
>
> Best regards
>
> Holger
>
> --
> +++++++++++++++++++++++++++++++++++++++++++++
> Dr. Holger Gohlke
> Dept. of Molecular Biology, TPC15
> The Scripps Research Institute
> 10550 N. Torrey Pines Rd.
> La Jolla CA 92037 USA
> phone: +1-858-784-9788
> fax: +1-858-784-8896
> email: gohlke_at_scripps.edu
> +++++++++++++++++++++++++++++++++++++++++++++
>
>