[gmx-users] Pressure coupling problem

[Tam, Benjamin]

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.

Best regards,

Ben