hi
I am simulating the adsorption of benzene on the nanotube. I have a CNT in the center of the box and 40 molecules of benzene surrounding it. Pair style is a hybrid of Tersoff and LJ/cut/coul/long. Without any error or warning, the simulation proceeded, but some benzene molecules left the box. Why don’t they all remain in the box? Where does this problem originate from?
The unit is real. The time step is 0.1 fs.
Thank you in advance.
Impossible to say anything specific without seeing your input.
Please edit your post as explained in the forum guidelines, so it is properly readable as quoted text and not garbled. It would also be a good idea to follow the other advice that is given there in order to get the best and most help you can get here and do this without irritating people by not sticking to the etiquette.
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Hello
I only posted my input here in response to your request that you cannot comment without seeing the input, and I really don’t know how I have irritated people by not following the etiquette.
Anyway, I appreciated it.
It is extremely irritating to have to tell people over and over again that their cut-n-paste text is not properly readable because of the typesetting of the forum software. This is why we have the guidelines post and why it is pinned to the top and starts with “Please Read This First”.
It cannot get more obvious and if you had read this post and followed the instructions there would be no problems. But you obviously did not.
… and deleting that post instead of adding the triple back quotes is not helping you much.
More importantly, because I already saw some serious conceptional error in it. So you will likely continue with creating bogus simulation results.
But then again, it is your choice, if you want to get good help or not. If you do, then
you have to follow the posted suggestions as close as possible.
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Yes, you’re right. I tried to edit my post and followed the instructions, but I couldn’t. Maybe I wasn’t allowed to edit it. To not irritate you, i preferred to deleting.
if there is any serious conceptional error in it, please tell me. thanks.
You need to post your input again, so I can make comments on the lines indicating problems.
It would be helpful to see your log, too, and have all the other information suggested in the guidelines post.