What is your pressure coupling constant? Has the density leveled off in
each run?
On Jan 6, 2015 10:08 PM, "Vipin Ruhela" <vipinruhela.gmail.com> wrote:
> Dear amber users
> I am confused about the effect of number of solvent molecules on the
> density of solvent. In my test I have used density of solvent as 0.787
> gm/cm3 for the calculation of cell size. I have runn NPT over my system
> with varying number of solvent molecules. I observed that the density of
> solvent found high after 3000ps NPT runn (equilibration of density) as 0.82
> gm/cm3 using 32 solvent molecules, while using 64 solvent molecule it was
> around 0.78 gm/cm3, using128 solvent molecule it was around 0.77 gm/cm3,
> using 512, 1024 and 2048 solvent molecules it was around 0.76 gm/cm3.
> Please help regarding it.
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Received on Tue Jan 06 2015 - 05:30:03 PST
