[gmx-developers] Problem with dihedral restraint in gromacs 4.6

Landry Charlier landry.charlier at univ-montp1.fr
Mon Feb 11 15:37:36 CET 2013

During the compilation with grompp, I have the message
Ignoring obsolete mdp entry 'dihre'
Ignoring obsolete mdp entry 'dihre_fc'

Indeed, if i check the mdout.mdp file generated during the grompp  
step, there is no dihre option as in the version 4.5.
So how can I turn on/off the dihedral restraints without the dihre option?

For the moment, I modify the topology file by put or erase the  
dihedral_restraints section. The dihre option was more useful.

Quoting Bogdan Costescu <bcostescu at gmail.com>:

> On Mon, Feb 11, 2013 at 11:51 AM, Landry Charlier
> <landry.charlier at univ-montp1.fr> wrote:
>> Incorrect number of parameters - found 2, expected 3 or 6 for Dih. Rest..
>> ...
>> grompp waits a third parameter but the manual p 133 says that only 2
>> parameters (phi & dphi) are required.
> The code expects indeed 3 (or 6 for free energy calculations)
> parameters. They are phi, dphi and kfac. You can look at the code in
> src/gmxlib/bondfree.c::dihres() for how they are used.
> Cheers,
> Bogdan
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