Dear axel,
As per your comments i did nvt simulations for two simplest cases.
i. fluid-solid system with out any wall (born potential is zero).
ii. fluid-solid with wall atoms.
The case i simulation is stable and i didn’t observe any abnormality. Here i am attaching plots for pe,pressure and com of solid. (plots for this case refer to fs_wowall*.eps)
where as in case ii simulation, i observe drift in solid com (please see the attachment), even though i fixed one of the atom in the solid, the solid is drifting. (plots for this case refer to fs_wall*.eps)
why is the solid drifting in second case…
can i have any suggestions to resolve this issue…
Thanks in advance
RAVI KUMAR REDDY A
Chemical Engineering
IISc Bangalore.
fs_wall_energy.eps (12.1 KB)
fs_wall.eps (12.4 KB)
fs_wall_com.eps (11.6 KB)
fs_wowall_com.eps (48.4 KB)
fs_wowall_energy.eps (81.8 KB)
fs_wowall.eps (88.7 KB)
Dear axel,
As per your comments i did nvt simulations for two simplest cases.
i. fluid-solid system with out any wall (born potential is zero).
ii. fluid-solid with wall atoms.
The case i simulation is stable and i didn't observe any abnormality. Here i am attaching plots for pe,pressure and com of solid. (plots for this case refer to fs_wowall*.eps)
where as in case ii simulation, i observe drift in solid com (please see the attachment), even though i fixed one of the atom in the solid, the solid is drifting. (plots for this case refer to fs_wall*.eps)
why is the solid drifting in second case..
sorry, but i am no magician. i cannot see what exactly you are doing
and i have no time to recreate every little bit and piece to produce
an answer, that ultimately you should be able to infer yourself, by
simply working like a scientist. in your last e-mail you were
referring to using a methodology that is likely outdated and may be
flawed. also, you did not provide sufficient information about your
input to make a definitely call of what possible problems are. they
could well be in the parts that you don't show.
the way to go about this is to build a (much!) simpler model, build it
step by step and figure out what ultimately is causing issues. all i
can say, is that in case II you should not have a drift, so likely
something you do related to the wall atoms is not doing correctly, or
is using the wrong methodology. figuring this out is what everybody
has to do in science, if things don't work as expected (as happens
most of the time, since when you understand it, things happen fast).
axel.