[gmx-users] No default Proper Dih. types, using zeroes

[MGiò]

Hi Anwar,
I think you can use "prodrg" to have your dihedral constant defined,
you can find this tool on the website
http://davapc1.bioch.dundee.ac.uk/programs/prodrg/
it only needs your pdb file.
but take care, because sometimes the parameters are not properly
defined! If you find something strange in the way your dihedral moves
go to the force field file directly and find yourself the dihedral
constant that fits better to your case. I know it is quite an orthodox
method, but there is no other way!

Good luck,

Giovanna

On 7/29/05, anwar at cdfd.org.in <anwar at cdfd.org.in> wrote:
> Dear users,
>    I am working on DNA simulations and I have encountered a problem while
> running grompp. It generates warnings and finally stops.
>   "No default Proper Dih. types, using zeroes"
>    What I think is that the dihedrals for that atoms is not defined in the
> database. If I have to do so then how do I do it? I can define a new
> dihedral angle, but how can I calculate the other parameters to include
> in the database. I mean to say is there any software to whihc detect
> all these parameters?
> regards
> Anwar
>