AMBER Archive (2009)

Subject: Re: [AMBER] Modification of His

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon May 18 2009 - 06:58:34 CDT

On Mon, May 18, 2009, Jorgen Simonsen wrote:
>
> I am trying to modify a HIE residue in my protein which should have
> different bonding properties with a metal ion.
>
> I start xleap by loading the topology and parameter with new modification
> into xleap but it gives me this error which I thought that should be
> resolved by the tmp.frcmod file
> +---Tried to superimpose torsions for: *-CE1-ND1-*
> +--- With Sp2 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-CG-ND1-*
> +--- With Sp2 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes

First, these are just warnings, and can be ignored (I think.) If you want to
eliminate them, add your new atom type to the addAtomTypes list in your
leaprc file.

...good luck...dac

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