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

[Mark Abraham]

What are the lines that are giving problems in 4.6?

Mark

On Thu, Feb 7, 2013 at 3:39 PM, Landry Charlier <
landry.charlier at univ-montp1.fr> wrote:

> Hello,
>
> From the manual page 133, the dihedral restraints want 4 atoms, funct=1,
> and 2 parameters (phi & dphi), i.e  ai   aj    ak    al  funct  phi  dphi
> But when I start grompp, I have the error message "Incorrect number of
> parameters - found 2, expected 3 or 6 for Dih. Rest.."
> Is it a bug or dihedral restraints want a third parameter? which one, it's
> not pointed out neither in the manual nor in the webpage (
> http://www.gromacs.org/**Documentation/How-tos/**Dihedral_Restraints<http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints>
> )
>
> When I try with the dihedral restraints format of gromacs version 4.5.4 -
> i.e   ai   aj    ak    al  type  label  phi  dphi  kfac  power
> I have the same error message.
> Incorrect number of parameters - found 5, expected 3 or 6 for Dih. Rest
>
>
> It seems that grommp wants too many parameters. Indeed, it wants 3 or 6
> parameters whereas the correct format for gromacs4.6 needs 2 parameters and
> the gromacs4.5.4 format needs 5 parameters.
>
> Thank you
>
> Landraille
>
>
>
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