[gmx-users] how to deal with protein rotation

[Tsjerk Wassenaar]

Anton Feenstra wrote:

>Tsjerk Wassenaar wrote:
>
>>Hi Jinzhi Tan,
>>
>>This was covered just a few days ago, the solution is using a rotational
>>constraint.., check the archive...
>>
>
>IIRC, this was not yet in Gromacs 3.1.3, so you may need to upgrade first.
>
YRC! It needs a patch, as I explained in the mail of a few days ago, 
which has a ref and an e-mail address to contact :)

The patch is not elegant though and we should find some time to get it 
in Gromacs properly.
Gerrit and I plan to do so in the near future, unless someone wants to 
do it earlier. Than be our guest :)

Groetnis ;)

Tsjerk

>


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