Box Shrunk on GEMC_NpT simulations

[mleao882]

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]

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.