[gmx-users] Re: gmx-users Digest, Vol 45, Issue 120

Mark Abraham mark.abraham at anu.edu.au
Wed Jan 30 12:26:17 CET 2008

> Ángel Piñeiro wrote:
>> Dear David
>> I have taken a look to the manual (version 3.3) and I haven't found
>> information about how to tabulate bonded potential functions (it seems
>> that Ran is right). On the other hand, what do you mean exactly with
>> adding two dihedrals?
> It could well be that you'll have to wait for 4.0 for the tabulated
> dihedrals.
> You can however specify two torsion potentials around the same bond.
> This is how it is done routinely in CHARMM, where there are even more
> than two for some torsions.

Yep, although with sufficiently cunning trigonometry, you can reduce any
combination of those to one Ryckaert-Belleman dihedral. This doesn't help
for n >= 6, however.


More information about the gromacs.org_gmx-users mailing list