Senthil,
I think you are misunderstanding the advice of Bill and others. It is
normal to see the formation of solvent voids during the constant
volume heating phase. The relevant question is do you see these voids
after the constant pressure (a.k.a., density or volume equilibration)
phase. From your previous e-mails, it is not clear that you actually
have run the constant pressure simulation (what you are calling step 4
in your first e-mail). Try running the constant pressure phase,
plotting the density vs. time, and examining *that* trajectory.
Best,
Paul
On May 17, 2010, at 10:34 AM, Senthil Natesan wrote:
>
>
>> Bill wrote:
>
>> I wonder if you are accidentally naming a wrong .rst file and
>> thus discarding the constant pressure phase. Or are you going
>> back to constant volume before constant pressure has shrunk
>> the box enough?
>
> Well I am really careful not to do the first mistake.
> I noticed these voids even before running the equilibration phase
> with constant pressure. After minimization steps, constant volume
> heating
> phase gives this problem.
>
> thanks,
>
> Senthil
>
>
>
>
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Received on Mon May 17 2010 - 11:00:09 PDT
