[gmx-users] proper dihedrals

Dongsheng Zhang dong at pampas.chem.purdue.edu
Wed Jul 12 00:28:36 CEST 2006

Those parameters should be in **bond.itp file, and you can use four
atoms to define a dihedral angle. You can check ffoplsaabon.itp. I am
confused by that note as well. 

On Tue, 2006-07-11 at 13:14 -0400, ARGYRIOS KARATRANTOS wrote:
> Hi all, 
> according to the manual the proper dihedrals are set, using  in the topology
> file(top file) the inner two atoms of the dihedral. But how i can set the two
> following dihedrals, which have the same inner atoms
> C-O-C-H
> C-O-C-C
> but different external atoms, and of course different K values(KJ/mol)
> Argyris Karatrantos
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

More information about the gromacs.org_gmx-users mailing list