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

[Daniel Larsson]

On Nov 6, 2008, at 17:45 , Daniel Larsson wrote:

>
> 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?

I guess this matter has been solved now according to thread:

"Problem with setting vsite=aromatics on OPLSAA"

>
>> Berk
>>
>> > 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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