[gmx-users] dihedral restraints in v3.3 different than v3.3.1 (or broken)

[David Mobley]

Chris,

At one point the forces were incorrrect in the dihedral restraints. I
*think* this was in 3.3 but one of the developers will probably know.
I have a note to this effect in one of my publications too but I
haven't the time to find it right now.

David


On Jan 26, 2008 10:43 PM,  <chris.neale at utoronto.ca> wrote:
> This is just a notice for the archives.
>
> I was recently working on a new cluster where only gromacs 3.3 is
> installed. It took me a while to figure out that the [
> dihedral_restraints ] section is either differently implemented or
> broken in 3.3 compared to 3.3.1. Since the online list of revisions is
> not up to date past 3.2, I thought I would put a note on the mailing
> list.
>
> There is some discussion about versions and dihedral restraints here:
> http://www.gromacs.org/pipermail/gmx-users/2006-March/020512.html
>
> And for using dihedral restraints in 3.3.1, a description is here:
> http://www.gromacs.org/pipermail/gmx-users/2006-December/025087.html
>
>
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