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GOMC-WSU / GOMC

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
https://gomc-wsu.org
MIT License
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Box Shrunk on GEMC_NpT simulations #344

Open mleao882 opened 3 years ago

mleao882 commented 3 years ago

Hello, I was wondering whether it would be possible to prevent the problem of Box Shrunk on a GEMC_NpT simulation. When it happens, I think there may have been a wrong estimation of the RCut for the Liquid/Vapor phase which would impact in a minimum possible edge for the cubic boxes. However, for me, it would be better if I could prevent the box from reaching this minimum edge value at all. Thanks in advance !

jpotoff commented 3 years ago

A possible solution would be to reject all volume moves that would shrink to box below 2X rcut. I think we don't do that because of concerns about potentially generating incorrect results. But I agree that there are times when allowing the simulation to run and continue to equilibrate would be useful. Maybe we can put in a runtime option to enable this behavior for expert users.