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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Received on Mon Sep 16 2013 - 00:30:04 PDT
