Re: [AMBER-Developers] General thoughts about %comments in prmtop files

From: David A. Case <>
Date: Mon, 9 Feb 2009 21:49:48 -0500

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.


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Received on Wed Feb 11 2009 - 01:13:47 PST
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