Re: [AMBER] Amber and P450 cytochromes

From: David A Case <>
Date: Wed, 31 Oct 2012 10:55:54 -0400

On Wed, Oct 31, 2012, Maximilian Ebert wrote:

> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-C4D-ND-*
> +--- With Sp2 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes

These are just warnings, but you might want to add missing atom types
the in the addAtomTypes section of your leaprc file. Presumably, all the
missing ones are from the heme library.

...good luck...dac

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Received on Wed Oct 31 2012 - 08:00:04 PDT
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