[gmx-users] dihedral energies

[Gerrit Groenhof]

Hi Martin

Just a hint:

Maybe it is sufficient to put a strong improper over the bonds and
vary the improper angle gradually from 0 to 360 and minimize all other
degrees of freedom. This is the easiest I think, but you are left with
a small residual improper energy, but that should be substractable
afterwards. Besides if the improper force constant is chosen high
enough, the this energy should be small.

Good luck,

Gerrit

 
> 
> Hi,
> 
> I would like to twist two dihedrals simultaneously around 360 degrees 
> and measure the potential energy (i.e. the forcefield energy). Is this 
> possible with GROMACS and if yes does anyone know how to do it?
> 
> Thanks!
> Martin
> 
> _______________________________________________
> 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.
>