From: Victor Ovchinnikov (ovchinnv_at_mit.edu)
Date: Tue Jun 26 2007 - 17:21:45 CDT
It is an interesting idea; in principle, I think that one could modify
the nonbonded exclusion list in the PSF ; the post by Jerome entitled
"Re: namd-l: NNB in PSF and alchemify" might come in handy.
Victor
On Tue, 2007-06-26 at 15:37 -0500, JC Gumbart wrote:
> Not currently without modifying the NAMD source code; it's an idea
> I'm interested in as well.
>
> I have to ask though: what would be the point of that specific
> setup? Isn't that the same as simulating A and B each separately
> since they don't see each other?
>
> On Jun 25, 2007, at 11:52 AM, milton sonoda wrote:
>
> > Dear NAMD users
> >
> > I'm planning to make MD simulations of binary solutions.
> > Let's say the solutions are composed by species A and B.
> > Is it possible to tune or turn off A-B interspecies intermolecular
> > interactions leaving the intra species intermolecular interaction
> > A-A and B-B intact?
> > Moreover, is it possible to do that separately for van der Waals
> > or electrostatic interactions?
> >
> > Thx in advance
> > Milton Taidi Sonoda
> >
>
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