Re: water tail correction

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Thu May 28 2009 - 13:12:04 CDT

Hi Floris,

Floris Buelens wrote:
>> Also, why in the new code is the virial corrected
>> by exactly the same quantity as the energy?
>
> I didn't anticipate this either, I did derive the two quantities (for energy and virial) separately and by very different routes but they reduced down to a single expression. However I can't claim a clear understanding of why this might be so again I'll be reassured if we can both work on this and come to the same conclusions.

Probably worth taking a look at when you get back, then.

> I agree that including the repulsive component makes sense, it should be negligible in practice but it definitely won't hurt.
> It would definitely be good to get this in the main branch, I'll write up what I did and send it to you early next week.

In that case, why not just use the expressions that I had in there
before? They should be precisely what one obtains using the same
approach that you used but including the repulsive portion. Of course,
I'd be happy to have someone else derive it to verify everything...

Best,
Peter

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