[gmx-users] Gromacs 2018 and 2018.1 bug? Atoms/molecules in freezegrps keep moving
tai.bui.14 at ucl.ac.uk
Wed Apr 18 18:24:11 CEST 2018
Thanks for responding. I have filed an issue on redmine.gromacs.org
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Mark Abraham
Sent: 18 April 2018 15:28
To: gmx-users at gromacs.org
Cc: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] Gromacs 2018 and 2018.1 bug? Atoms/molecules in freezegrps keep moving
As far as I know nothing relevant should have changed, but if you would like us to investigate further, please open an issue at https://redmine.gromacs.org/ and attach the .tpr files that used to work and now do not. Your 2018.x .log files might also be helpful.
On Wed, Apr 18, 2018 at 3:18 PM Bui, Tai <tai.bui.14 at ucl.ac.uk> wrote:
> Dear all,
> I am using gromacs version 2018 and 2018.1. However I figured that
> when I freeze a group of atoms/molecules (water) using freezegrps (NVT
> ensemble), the frozen atoms kept moving and the simulation terminated
> due to too many LINCS warnings. This problem never happened before for
> previous versions of gromacs that I used (version 5.*).
> Could you please let me know what happened here and how to fix the
> problem? Many thanks!
> Best regards,
> Gromacs Users mailing list
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