[gmx-users] RE: vsite problem in gromacs 4.0

Berk Hess gmx3 at hotmail.com
Thu Nov 6 14:48:13 CET 2008


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.


> 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:  
> http://wiki.gromacs.org/index.php/Removing_fastest_degrees_of_freedom
> 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  
> subcategories.
> 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.
> Thanks,
> Chris.
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