Re: [AMBER-Developers] Proposed parm top addition

From: James Maier <>
Date: Thu, 2 Feb 2012 15:26:27 -0500

> Easy enough to do. I had just assigned extra points and lone pairs (EP) an
> atomic number of 0. It seems to me to be the only logical choice. Yes?
> The rest were chosen to minimize mass differences (so this would only be
> an issue if people artificially bumped their masses up to something
> significantly different -- it'll still work with almost every isotope of
> any atom).
> James -- is that what you guys had decided to do for EPs also? Or had you
> not thought about it? (I'm not sure how LEaP treats them internally).

I hadn't really thought about it, but it seems that it's whatever is in
each library file. That appears to vary between 0 and -1. While we're
here, perhaps a standard should be decided for what EP and LP should be.
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Received on Thu Feb 02 2012 - 12:30:02 PST
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