On Thu, Apr 08, 2021, WW wrote:
>when trying to run TI, which is that the periodic
>boundary conditions seem to "fall apart" and start to form a droplet after
>heating during the equilibration phase of the simulation.
It's a little hard to understand the problem here. Your sample input file
is for constant volume. If your intial density is off, there might not be
enough matter to fill the entire box, and you can get droplets.
So, what is your density? It's not printed by default until you turn on
constant pressure, but Parmed will report it with the "summary" action.
Find out what happens when you go to the constant pressure stage.
Please turn off iwrap=1, at least for debugging. This variable is only
needed in exceptional cases, and itself can cause problems. Also, you
should check if this problem has anything to do with TI by running a
standard simulation to see what behavior you get.
...good luck....dac
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Received on Fri Apr 09 2021 - 05:30:04 PDT
