Re: Handling of nonbonded lists in PSF - please clarify

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Sun Feb 25 2018 - 15:10:11 CST

Hi Randy,

On 25 February 2018 at 21:42, Randy J. Zauhar <r.zauhar_at_usciences.edu>
wrote:

>
> 8 atoms total
>
> atoms 1 is unchanging
> atoms 2-3 are final
> atoms 4-6 are initial
> atoms 7-8 are ‘unchanging
>
> Looking at your alchemify code I would expect the first two lines to be
>
> 6 !NNB
> 2 3 2 3 2 3
>
> corresponding to 3 copies of the 2 final atom indices, one set of final
> atoms to be assigned to each of the initial atoms.
>
> According to the alchemify code (and an actual run on my own system) it
> seems the resulting ‘second section’ would look like this :
>
> 0 0 0 2 4 6 6 6
>
> Here, the each of the eight atoms is assigned an offset of some sort into
> the exclusion lists.
>
> The atoms before the first ‘initial’ atom have 0 offset into the list -
> does that mean the list is being ignored, or it’s being used and we start
> at position 0 (i.e. atoms 2 & 3)?
>

As long as the index is zero, we're not moving in the list, hence not
adding exclusions to the first 3 atoms.

> The first initial atom has offset 2, which means what? Do we skip the
> first set of two atoms in the exclusion list? In any event, I guess this
> implies it cannot see atoms 2 and 3, which makes sense.
>

Offset moves from 0 to 2, meaning the first two atoms of the first list (2
3) are being excluded from atom 4. Then we move from 2 to 4, meaning the
next two atoms in the list (again 2 3) are excluded from atom 5. Rince and
repeat for atom 6. The the index stops changing and stays at 6, meaning
we're not adding any further exclusions - as you mentioned, this is the end
of the first list anyway.

> The last ‘initial’ atom gets an offset of 6, meaning what? By my
> interpretation above that would be off the end of the list of exclusions.
> And that setting continues for all the remaining atoms.
>

Indeed.

> The mind reels.

One of the most expressive statements I've read about this file format.

> I will assume there is some logic in NAMD under which all this makes
> sense.
>

This predates NAMD: it was inherited from CHARMM, or perhaps XPLOR. I'm
sure it made perfect sense back in the 80's.

The reason I am asking - I was not able to get my ‘mixed’ simulation with
> site solvent as ‘final’ atom set and ligand as ‘initial’ atom set to work,
> it blows up with nonbonded interactions clearly not being excluded. I have
> tried using FEP but with fixed lambda, and without FEP by using an
> ‘alchemified’ PSF, and in both cases the same bad result. I am trying to
> troubleshoot.
>

That sounds messy. Again, in principle the alchemified PSF should not make
a difference - and it did seem not to make one when you tried.

One more thing to consider: at one end point you'll have ghost water
molecules that might diffuse anywhere. When you start coupling them, you
may run into trouble. This might require some specific restraints.

Jerome

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