in.disc.txt (2.4 KB)
mol_rough1.txt (906 Bytes)
Dear all,
If I wanted to make a 2d molecular disk,how would I do it? I tried to use the “nve/sphere disc” and “rigid/nve/small” command to make it. But the pressure calculated was much higher than I expected,which made it impossible for me to proceed with the NPT process.Thank you in advance for your help.
Bests,
Xnq
You must not apply two fixes that do time integration to the same atoms.
Thank you.But if I want to make the molecule to be a disc,how shoukd I do?I don’t find the disc keywords in the rigid/nve/sphere command.
But do you have proof that what fix rigid/small is computing is incorrect?
Since I wanted to simulate the NPT process, I set up a pressure monitor. I’ve found that the pressure gets especially intense when using nve/sphere disc and rigid/small commands at the same time.
Any results from using multiple integrators on the same atoms are bogus.
Thank you. I see what you mean. Is there any way that rigid two-dimensional molecules can be made into disks?
As I already asked, do you have any proof that such a flag would be needed? While a keyword may be needed for one command that does not automatically imply that the same is required for a different command. This is why the question for (real) proof.
The situation for fix nve/sphere is quite different from fix rigid. The former uses the existing per-atom inertia, while the latter has to compute it from the constituent particles. If you have overlapping particles in your rigid objects, you have to compute the inertia for rigid objects externally and provide it in a file. Please check the documentation carefully.
Thank you very much for your help.I’m going to try to modify the molecular file.