[gmx-users] Dihedral angle restraints in NMR refinement...
David van der Spoel
spoel at xray.bmc.uu.se
Wed Sep 25 17:13:40 CEST 2002
On Wed, 2002-09-25 at 15:53, Chris Spronk wrote:
> Hi there,
> So I was hoping someone of the developers-team could help us (the NMR
> users) with this. In addition it would still be nice to have a restraint
> type similar to the distance restraints, with zero force between an
> upper and lower bound for the angle to account for the experimental
> uncertainty, and a harmonic potential outside
> these bounds. I hope this is not too big of a problem, but otherwise NMR
> people will probably not be prompted to use GROMACS and I personally
> think that would be a great pity....
I'll think about it... Otherwise a proper dihedral with multiplicity 1
would also work, and be periodic. It doesn't have the flat bottom, but
it is well behaved.
> PS For those who may be interested: I have written a python script that
> converts XPLOR distance and dihedral restraints to GROMACS format. Mail
> me for the details.....
I would like to see it, please post it on the list. Did you compare the
results to my perl script that I put on the list some days ago?
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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