[gmx-users] dihedral restraint

[Yu Ogawa]

Hi Gangotri,
You can increase the force constant.
Best, -Yu

2017-07-19 19:15 GMT+01:00 gangotri dey <holyriver6 at gmail.com>:

> Hello all,
>
> I am a relatively new user of gromacs. Hence, I am encountering some
> problem.
>
> I am studying few drug molecules onto a metal oxide surface. I would like
> to constrain the Ramachandran angles. I am using gromacs version 5.4.0.
>
> I have added the dihedral restraint angles in the itp file that reads as
> follows.
>
> [ dihedral_restraints ]
> ; ai   aj    ak    al  type  phi  dphi  kfac
> 698 702 692 691 1 163.19 0 1
> 719 712 716 698 1 -84.24 0 1
>
> 712 716 698 689 1 -35.93 0 1
> 702 692 691 686 1 180.42 0 1
>
> I have read in this forum that there is no need to add any more key words
> like the previous version in the mdp file.
>
>
> However, the dihedral angles are changing and I am not sure how to restrain
> them.
> Is there any part that I am missing.
>
>
> *Thank you*
>
> *Gangotri Dey*
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