[gmx-users] how to deal with protein rotation
t.a.wassenaar at chem.rug.nl
Tue May 20 13:52:00 CEST 2003
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 :)
-- :) Tsjerk A. Wassenaar, M.Sc.
-- :) Molecular Dynamics Group
-- :) Dept. of Biophysical Chemistry
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