|From:||"Youzhi Hao" <hyzlvxg@...516...>|
|Date:||Mon, 19 Jun 2017 20:19:39 +0800|
I’ve tested in three simulation scenarios:
1) Using fix gcmc to fill the clay structure with methane, combined with fix rigid/nvt/small. During this process, the system temperature was not well controlled.
2) Unfix gcmc after some time which the system was filled with some methane, then let the fix rigid/nvt/small do the thermostat alone.
3) Then let’s just start with a new simulation, with a methane pre-filled simulation system, by using fix rigid/nvt/small, then the temperature was finely thermostat!
As you can see, this indeed may be related to the fix gcmc command, but I cannot figure out the reason, could someone take a look at this?
From: Mohammad Rafat Sadat [mailto:msadat@...12...3324...]
I also observed similar phenomena for my water adsorption onto silicate systems where the temperature is not controlled as speciefied in gcmc command. However, I went ahead with the simulation and equilibrated the system separately once the final configuration was achieved from the gcmc run. Not really sure if this is to be expected from gcmc. So I look forward for any other user's comments on this. Thanks!
Mohammad Rafat Sadat
Graduate Assistant (PhD candidate)
Department of Civil Engineering and Engineering Mechanics,
PO Box 210072 • 1209 E. Second Street, Room 207A, Tucson, AZ 85721
On Mon, Jun 19, 2017 at 1:27 AM, Youzhi Hao <hyzlvxg@...516...> wrote: