Hi,
Just to add to what Bill has already stated in the previous email. Did you
use the single or triple trajectory approach to calculate binding energy?
On Thu, May 5, 2011 at 3:26 PM, Bill Miller III <brmilleriii.gmail.com>wrote:
> I assume you are talking about the delta INT value, not the individual INT
> values. This is often due to inconsistencies in the prmtop files. It is
> usually easiest to make all the necessary prmtop files at the same time to
> help prevent these types of errors.
>
> This may not be the issue, but without more information this problem is
> difficult to diagnose.
>
> -Bill
>
> On Thu, May 5, 2011 at 3:15 PM, mirage . <m.o.m.live.fr> wrote:
>
> >
> > Hi
> > The internal energy term INT is not zero, in a single trajectory mm_pbsa
> > calculations.
> >
> >
> > What's wrong??
> > Thanks in advance for any help
> >
> >
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>
>
> --
> Bill Miller III
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-6715
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--
T. Dwight McGee Jr.
Quantum Theory Project
University of Florida
Graduate Student
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
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Received on Thu May 05 2011 - 13:00:03 PDT
