Hi,
The bug was indeed was I expected.
I have fixed it for version 3.3.3.
You might not notice it easily, since the direct space contribution is
usually
larger than the mesh part.
But for a two particle system I got nan's.
Berk.
> From: "David Mobley" <[EMAIL PROTECTED]>
> Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
> To: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
> Subject: Re: [gmx-users] soft-core and coulomb transformation
> Date: Mon, 12 Nov 2007 16:17:36 -0800
>
> Berk,
>
> > But what do you mean with charging and discharging?
> >
> > Going one way or the other in lambda does not matter.
> > What matters is if there are particles that have zero charge
> > in the A-state topology, while they have a non-zero charge
> > in the B-state topology.
>
> Sorry, what I mean by "charging" versus "discharging" is that
> "charging" is where the A state has zero charges and the B state has
> normal charges, and discharging is the reverse. So "charging" is the
> scenario you describe, and "discharging" is the reverse.
>
> David
>
> > Berk.
> >
> >
> > > From: "David Mobley" <[EMAIL PROTECTED]>
> > > Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
> > > To: "bharat v. adkar" <[EMAIL PROTECTED]>
> > > CC: Discussion list for GROMACS users <gmx-users@gromacs.org>
> > > Subject: Re: [gmx-users] soft-core and coulomb transformation
> > > Date: Mon, 12 Nov 2007 10:26:37 -0800
> > >
> > > Following up on this issue, discharging phenol in water appears to
> > > give the same results as charging phenol in water. In other words,
> > > so
> > > far the only cases for which there seem to be a problem are relative
> > > calculations (and so far I haven't looked at this for any other than
> > > Bharat's test cases).
> > >
> > > Bharat, be sure you submit a bugzilla and we'll see how things go
> > > from
> > > there. I may at some point try setting up some of my own relative
> > > free
> > > energy topologies and see if I see the same effects, but I'm not
> > > likely to have time for that for a couple days.
> > >
> > > Thanks,
> > > David
> > >
> > >
> > >
> >
> >
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