normal Box burst when running NPT ensemble

  • realjun.zhou
  • realjun.zhou's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
3 years 9 months ago #8624 by realjun.zhou
Box burst when running NPT ensemble was created by realjun.zhou
Hi all,

I create a hollow spherical particle consisting of 280 SP5 beads on the surface, and there is a harmonic bond connecting each bead to keep the spherical morphology.

This system can work well under NVT ensemble, but become unstable in a NPT ensemble. I have attached these files, can any one give me some suggestions? Thanks. https://drive.google.com/drive/folders/1XyGTnFPRPH83KUzJqDilRVokUrzaCrFj?usp=sharing

Please Log in or Create an account to join the conversation.

More
3 years 8 months ago #8631 by vainikka
Replied by vainikka on topic Box burst when running NPT ensemble
I took a look at the setup you have. Indeed, the pressure get *weird* values immediately when you start the simulation, meaning that the initial configuration and/or parameters are out of whack.

If you are happy with the way the nanoparticle is constructed, then I would try to change the bonds to constraints, or maybe just use position restraints on the nanoparticle beads.

Definitely not sure if it will work, but I think it's worth trying.

Please Log in or Create an account to join the conversation.

Time to create page: 0.137 seconds