[gmx-users] Pressure coupling problem
benjamin.tam.14 at ucl.ac.uk
Thu May 23 12:39:34 CEST 2019
Dear Gromacs user,
Currently, I am baffled about a simulation that I am running and I hope I will find some answer here.
Initially, I have run my system with Berendsen barostat to equilibrate for 1 ns. The system looks fine as there is no box explosion.
However, after the equilibration, I change the barostat to Parinello-Rahman. The box exploded. I tried to debug my system by turning off Lennard Jones and charge (separately and together). Yet the box still explodes without any reason. The system is set as 300K and 1 bar.
Here, I have to mention that the intramolecular bond is correct as the molecules did not explode. The only difference is the barostat that I have varied. Therefore, can anyone give me some clue what is going and why changing the barostat will cause this effect?
Thank you very much.
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