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Box burst when running NPT ensemble
- realjun.zhou
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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
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
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- vainikka
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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.
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.
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