Hello Gustaf and Elvis,
thank you for your advices!
Sincerely
Nick
Message: 7
Date: Wed, 18 Sep 2019 13:15:12 +0000
From: Gustaf Olsson <gustaf.olsson.lnu.se>
Subject: Re: [AMBER] Cpptraj RDF onlyframes
To: AMBER Mailing List <amber.ambermd.org>
Message-ID: <9690702C-C0E0-4834-9579-9D6A6C336CD5.lnu.se>
Content-Type: text/plain; charset="utf-8"
You should be able to specify in CPPTRAJ to only read some frames. Using an
input file I think the syntax is "trajin [trajectory] [start] [stop]
[step"], so something along the lines of:
trajin trajfile.nc 301 1000 1
Should do the trick.
You should be able to do this while losing trajectories interactively as
well, or on the command line, though I don?t know the syntax for those
actions.
// Gustaf
> On 18 Sep 2019, at 14:07, Nikolay N. Kuzmich <nnkuzmich.gmail.com> wrote:
>
> Dear Amber users and developers,
>
> I would like to obtain RDF for the trajectory with starting portion of
> frames dropped out so there are only 301-1000 frames necessary for
analysis.
> Is it possible to add ''onlyframes 301-1000'' option to the rdf expression
> anyhow?
> No success so far. Or should I perform it in 2 steps - to cut the
> trajectory first, to obtain a new one with trajout command, and then to
> apply rdf command for the new trajectory?
>
> Kind regards
> Nick
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
------------------------------
Message: 8
Date: Wed, 18 Sep 2019 18:45:22 +0530
From: Elvis Martis <elvis_bcp.elvismartis.in>
Subject: Re: [AMBER] Cpptraj RDF onlyframes
To: AMBER Mailing List <amber.ambermd.org>
Message-ID:
<CADrwz_nvE=fOAGRyrrKnYuazpq=WZ_s6CAOXAMqTFkd0fXXpCQ.mail.gmail.com>
Content-Type: text/plain; charset="UTF-8"
hello
you can try by load just that many frames from the trajectory.
trajin XYZ.mdcrd 301 1000 1 (START-FRAME END-FRAME FREQUENCY)
Best Regards
On Wed, 18 Sep 2019 at 17:40, Nikolay N. Kuzmich <nnkuzmich.gmail.com>
wrote:
> Dear Amber users and developers,
>
> I would like to obtain RDF for the trajectory with starting portion of
> frames dropped out so there are only 301-1000 frames necessary for
> analysis.
> Is it possible to add ''onlyframes 301-1000'' option to the rdf expression
> anyhow?
> No success so far. Or should I perform it in 2 steps - to cut the
> trajectory first, to obtain a new one with trajout command, and then to
> apply rdf command for the new trajectory?
>
> Kind regards
> Nick
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Sep 19 2019 - 09:30:01 PDT
