[MMTK] Re: Amino acid definition files

Konrad Hinsen hinsen@cnrs-orleans.fr
Fri, 16 Nov 2001 16:14:47 +0100


> when amber charges are defined in the amino acid definition file, then I
> cannot override them by assigning an attribute "amber_charge" to atoms,
> after they have been read in from the PDB file. Is this right, or is
> there a way to override them, which I have missed?

That is right. The idea is that a higher-level object definition can
override the parameters defined in its elements. For example, you can
predefine default charges for a methyl group, but still decide on
different charges for a specific molecule that contains a methyl
group.

Konrad.

PS: The is a mail distribution problem on the server that handles
    the MMTK list, if you get an error message for your mail,
    that is the reason.
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