Also, 32 solvent molecules seems small. What is the solute (and solvent ) ?
The density may change get as the ratio of solute to solvent changes.
On Jan 6, 2015 10:15 PM, "Carlos Simmerling" <carlos.simmerling.gmail.com>
wrote:
> 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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>
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Received on Tue Jan 06 2015 - 05:30:04 PST
