Re: [AMBER] How comment in mdin sander input file?

From: Alan <alanwilter.gmail.com>
Date: Mon, 2 Nov 2015 13:07:54 +0000

Many thanks!

Alan

On 2 November 2015 at 12:39, David A Case <david.case.rutgers.edu> wrote:

> On Mon, Nov 02, 2015, Alan wrote:
>
> > Silly question, I know, but for leap year users like me, I heavily rely
> on
> > comments and I now that I am updating some of my tests, I have to
> struggle
> > all again remembering my old “sanderish” (igb, ntmin etc).
> >
> > cat << EOF >| mdinSP
> > Single point
> > &cntrl
> > imin=0, #(default)
> > maxcyc=0, #(for SPE)
> > ntmin=2, #(use SD)
> > ntb=0, #(no pbc)
> > igb=0, #(no GB)
> > cut=999,
> > //
> > EOF
>
> Use a "!" instead of "#" to indicate the comment: the rest of the line
> should
> be ignored.
>
> ....dac
>
>
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>



-- 
Alan Wilter SOUSA da SILVA, DSc
Senior Bioinformatician, UniProt
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD
United Kingdom
Tel: +44 (0)1223 494588
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Received on Mon Nov 02 2015 - 05:30:03 PST
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