Re: water tail correction

From: Floris Buelens (floris_buelens_at_yahoo.com)
Date: Thu May 28 2009 - 17:52:51 CDT

> 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.

The results with your expression didn't look quite right in my hands... I think we can carry this on off-list as it's only going to get more technical, I'll send some charts in a minute.
cheers

Floris

--- On Thu, 28/5/09, Peter Freddolino <petefred_at_ks.uiuc.edu> wrote:

> From: Peter Freddolino <petefred_at_ks.uiuc.edu>
> Subject: Re: namd-l: water tail correction
> To: "Floris Buelens" <floris_buelens_at_yahoo.com>
> Cc: namd-l_at_ks.uiuc.edu
> Date: Thursday, 28 May, 2009, 7:12 PM
> 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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