[gmx-users] dihedral restraints: Can users or developers help?

David Mobley dmobley at gmail.com
Thu Jun 2 19:58:55 CEST 2005


I asked recently about how to set up dihedral restraints in Gromacs,
since it doesn't seem to be documented, and received some responses. I
DO know how to set up restraints, and I can get angle and distance
restraints to work fine.

However, I consistently get a restraint energy of zero for dihedral
restraints. Can any users or developers help with this?

I would note that the same problem has been pointed out before here:
http://www.gromacs.org/pipermail/gmx-users/2004-February/009536.html
and gone unanswered. And I wrote about it myself the other day, too:
http://www.gromacs.org/pipermail/gmx-users/2005-June/015521.html.

Has anyone successfully used dihedral restraints? 

Thanks,
David



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