...@gromacs.org
Subject: Re: [gmx-users] Replica exchange checkpoint error
Hi,
They got opened immediately. Fifteen minutes before the checkpoint file.
Mark
On Sat, Jan 27, 2018, 15:09 金 瑞涛 wrote:
> Hello Mark
>
> Thanks for repling me, i am wondering if it is file system problem,
Hello Dhaniram
Thanks for repling me! Is -append option a default option?
Best regards
Riotto
Sent from my Samsung Galaxy smartphone.
Original message
From: Dhaniram Mahato
Date: 27/1/18 3:14 pm (GMT+10:00)
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Replica exchan
admins if it keeps
happening.
Mark
On Fri, Jan 26, 2018, 04:09 金 瑞涛 wrote:
> Dear Gromacs users and developers
>
>
> I am currently facing a problem from one of my simulations. I am doing
> replica exchange simulation which has 48 subsystems, when I started the
> simulation, e
Hello
Have you tried different pressure coupling type? Maybe a semi-isotropic one
will solve the problem if you chose z-axis as your pulling vector direction.
Best regards
Riotto
Sent from my Samsung Galaxy smartphone.
Original message
From: Shrinath Kumar
Date: 28/1/18
Greetings Miji
That means you need to install netwokx.
Try pip install networkx. if you still get other problem, it might caused by
the lasted networkx, try the old version if other problem occurs, unless you
are still missing other module.
regards
Riotto
Sent from my Samsung Galaxy smartph
Dear Gromacs users and developers
I am currently facing a problem from one of my simulations. I am doing replica
exchange simulation which has 48 subsystems, when I started the simulation,
everything wss fine, but when I restarted them from checkpoint file, they
looked running, were keeping ge
