[gmx-users] Pressure coupling problem

[Tam, Benjamin]

Dear all,

To follow through with this email. It seems like the barostat problem comes from a different version. As I tested with version gromacs/2016.3/intel-2017-update1, the system remains stable for 1 ns and the same system explode with gromacs/2018.3/intel-2018. 

Was there some kind of bug in the newer version or am I missing something? 

Best,

Ben 
-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Tam, Benjamin
Sent: 23 May 2019 11:40
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Pressure coupling problem

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
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