AMBER Archive (2003)

Subject: Re: EWALD

From: caldwell_at_heimdal.compchem.ucsf.edu
Date: Sun Mar 09 2003 - 21:11:51 CST

Nevermind, I misread the post as a water solvated in a
20x20x20 box of water not just a single water.

sorry,
jim

On Sun, 9 Mar 2003 caldwell_at_heimdal.compchem.ucsf.edu wrote:

>
> Why shouldn't there be a VDW term in the energy? Isnt' that
> seperate from the charge calculation?
>
> jim
>
>
> On Sun, 9 Mar 2003, David A. Case wrote:
>
> > On Sun, Mar 09, 2003, Yuguang Mu wrote:
> > >
> > > When I check how the EWald works in AMBER 6 I just run a trival system,
> > > a water molecule in a big box, 20*20*20
> > > using cutof 9 with sander, just a minimization.
> > >
> > > I found the energy ouput , surprised to me that there is even a vwd term.
> >
> > It doesn't sound like this should be happening; we would need more details
> > (e.g. actual input files) to figure out what is going on. What is your
> > value of vdwmeth? If this is turned on, you would get a vdW term, although
> > it would not be accurate, since it assumes a continuous density.
> >
> > ..dac
> >
> >
>
> 

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