On Mon, Feb 09, 2009, Mark Williamson wrote:
>
> I am currently helping with the implementation of the CHARMM forcefield
> within AMBER along with Mike Crowley and Ross Walker. It is getting
> there, and I am currently working on CMAP energies and gradients.
Thanks for working so hard to get this going!
>
> a) Does anyone mind me being verbose in a following %COMMENT line(s) to
> %FLAG as to what the %FLAG is describing?
What a concept....
>
> b) Can a %COMMENT line follow a previous one?
Can't you just try it and find out? We probably can/should revise the
code if this is not allowed.
> c) Is having a specific flag for each CMAP term (%FLAG
> CHARMM_CMAP_PARAMETER_n) a good strategy? Looking through the amoeba
> code, that Tom Darden used an approach like this.
Seems the simplest and easiest to document to me.
....dac
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Received on Wed Feb 11 2009 - 01:13:47 PST
