Hi Francesco,
Thanks for your answer. I think I did not make some aspects of my question
very clear. As an example to hopefully clarify things, simulating 10 solute
molecules in a box of approx. 10000 waters gives solute concentration that
is in milli-molars which is much more than the biggest experimental conc. I
have seen.
Lekpa
On Mon, Apr 11, 2011 at 4:50 PM, Francesco Oteri
<francesco.oteri.gmail.com>wrote:
> Hi Lekpa,
> you can increase the number of solute in the box....Can you?
> Il 05/04/2011 17:26, Lekpa Duukori ha scritto:
> > Hi all,
> >
> > I have a rather general question about concentrations in MD.
> >
> > I want to simulate a system were I have a number of solute molecules in a
> > box of water. The problem is that experimentally solute concentrates is
> in
> > micro-molars.
> >
> > > From my back of the envelope calculations to get solute concentrations
> right
> > would need an enormous number of water molecules that I cannot afford.
> >
> > I am not sure of exactly how to proceed. Would just adding as much water
> > molecules as I can handle be ok?
> >
> > I have seen a large range in experimental concentrations, from 30 to 200
> > micro-molars. However it is known that about 20 micro-molars is the ideal
> > amount required for optimal function and the effects of using approx. 30
> or
> > 200 micro-molars is identical.
> >
> > Any ideas welcome!
> >
> > Thanks.
> >
> > Lekpa.
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>
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Received on Mon Apr 11 2011 - 16:30:02 PDT
