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

From: Eiros Zamora, Juan <j.eiros-zamora14.imperial.ac.uk>
Date: Mon, 2 Nov 2015 12:22:15 +0000

I think you have to replace the # symbol for ! as it is based on Fortran syntax


Hope that helps

Juan
> On 2 Nov 2015, at 09:49, Alan <alanwilter.gmail.com> 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).
>
> So, is it possible to comment in, e.g.:
>
> 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
>
> ?
>
> How?
>
> # and () do not work, of course.
>
> Thanks,
>
> Alan
> --
> 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 - 04:30:03 PST
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