Hi,
What version of cpptraj are you using? This issue should have been
fixed as of version 13.10.
-Dan
On Mon, Sep 16, 2013 at 1:23 AM, Sorensen, Jesper <jesorensen.ucsd.edu> wrote:
> Hello,
>
> I ran a cpptraj calculation today and for the jcoupling keyword it seems it doesn't stick to the mask specified.
>
> jcoupling :1-15 outfile jcoupling.out
>
>
> See abbreviated output here below.
>
>> 58: [jcoupling :1-15 outfile jcoupling.out]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [25:GLY ]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [266:Mg+ ]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [268:Na+ ]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [269:Cl- ]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [270:Na+ ]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [271:Cl- ]
>> Warning: Jcoupling::setup: Karplus parameters not found for residue [272:Na+ ]
>> J-COUPLING: [:1-15] Will calculate J-coupling for 120 dihedrals.
>
> I am thinking this is a bug. It is not critical since it still calculates the jcoupling parameters for the residues I want and actually only selects the correct 120 dihedrals. It just seems strange that it checks for Karplus parameters for residues I haven't selected.
>
> Best,
> Jesper
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
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http://home.chpc.utah.edu/~cheatham/
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Received on Mon Sep 16 2013 - 08:00:03 PDT
