Re: [AMBER] Question about stripping waters

From: Maria Clelia Milletti <mmilletti.emich.edu>
Date: Fri, 19 Oct 2018 16:42:24 -0400

yes, we're running AmberTools17.
I've attached the input and output files.
We get the error message

Error: [strip] Not all arguments handled: [ !(:543-566<:3.0) ]

1 errors encountered reading input.

Error: Error(s) occurred during execution.

Thank you for your help
Maria C. Milletti
Professor of Chemistry
503A Science Complex
Eastern Michigan University
(734) 487-1183


On Thu, Oct 18, 2018 at 7:01 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:

> Hi,
>
> Can you please state the version of cpptraj you are using, as well as the
> exact input and all output/error messages? Thanks,
>
> -Dan
>
> On Thu, Oct 18, 2018 at 1:23 PM Maria Clelia Milletti <mmilletti.emich.edu
> >
> wrote:
>
> > Hello,
> > I am trying to strip water molecules from a particular frame;
> specifically,
> > I want to strip all water molecules except those within 5 angstroms of
> > residues 543-566.
> > After the reference and trajin commands, I use
> >
> > strip :WAT !(:543-566<:5.0)
> >
> > The run ends with an error and it does not produce a pdb file.
> > Any thoughts as to how to fix the strip command?
> > Thank you.
> > Maria C. Milletti
> > Professor of Chemistry
> > 503A Science Complex
> > Eastern Michigan University
> > (734) 487-1183
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>


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Received on Fri Oct 19 2018 - 14:00:04 PDT
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