[gmx-users] Pressure coupling problem

[Dallas Warren]

Would be a good idea to test with the latest release, and also create a
Redmine with the issue, including the files that generate the problem.

On Fri, 24 May 2019, 3:23 am Tam, Benjamin, <benjamin.tam.14 at ucl.ac.uk>
wrote:

> 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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