try starting with the density of water, volume of the unit cell and molar
mass of
water. that will giveyou the time average number of waters per box. it is
just a unit conversion problem.
then you should compare to the time average from your simulation.
alternately, take the time average # waters from the simulation, calculate
the mass of
those # of waters, and divide by the box volume to get density in the
simulation.
good luck
On 5/28/07, mathew k varghese <mathew_kvarghese.yahoo.co.in> wrote:
>
> Dear AMBER users,
>
> How can we calculate the expected number of water per grid element from
> the number of frames, grid spcing and bulk water density?
>
> Thanks in advance
>
> Mathew
>
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Received on Wed May 30 2007 - 06:07:18 PDT
