[gmx-users] RE: vsite problem in gromacs 4.0
gmx3 at hotmail.com
Thu Nov 6 17:53:08 CET 2008
Ah, sorry, the email I replied to does not contain the whole history.
There are only issues with vsite aromatics in Gromacs 4.0
(and they will cause a fatal error or segv, no incorrect results).
All other applications of virtual sites are unaffected.
From: larsson at xray.bmc.uu.se
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] RE: vsite problem in gromacs 4.0
Date: Thu, 6 Nov 2008 17:45:47 +0100
On Nov 6, 2008, at 14:48 , Berk Hess wrote:Hi,
I fixed the virtual site charge group issue in mdrun for 4.0.1.
Now vsite aromatics will run fine.
But there is still an issue in pdb2gmx for some proteins
when selecting the OPLS force field.
I hope we can fix this for 4.0.1.
Is it something serious? When does it occur?
> Date: Tue, 4 Nov 2008 11:32:46 -0500
> From: chris.neale at utoronto.ca
> To: gmx-users at gromacs.org
> Subject: [gmx-users] RE: vsite problem in gromacs 4.0
> Hi Berk,
> I have taken the information from these posts and created a wiki page
> on the topic:
> However, I was unable to add a link to
> http://wiki.gromacs.org/index.php/Category:Beginners as the edit tab
> only allowed me to edit the top content of that page, and not the
> If you have time to edit this new page then that would be great. Also,
> if anybody knows how to link it then that would also be great.
> gmx-users mailing list gmx-users at gromacs.org
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