AMBER Archive (2009)

Subject: Re: [AMBER] sqm x mopac in AmberTools 1.3

From: Alan (alanwilter_at_gmail.com)
Date: Tue Dec 29 2009 - 13:52:44 CST

Yes, I am cut & paste and this is fine for the moment.

Thanks,

Alan

On Tue, Dec 29, 2009 at 19:49, case <case_at_biomaps.rutgers.edu> wrote:

> On Tue, Dec 29, 2009, Alan wrote:
> >
> > I tried to modify line 555 in amber11/src/antechamber/charge.c to :
> >
> > wpdb_optimized("sqm.out",atomnum,atom,2);
> >
> > recompiled everything again, and tested, but no file 'sqm.pdb' showed up.
>
> I agree...more than this change is required to get the output formatted as
> a
> pdb file. But the coords are still there in the sqm.out file, which (for
> now)
> you could cut and paste into a pdb file.
>
> ...dac
>
>
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-- 
Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)
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