[gmx-users] CMAP in Gromacs Vs. CHARMM

[Mark Abraham]

On 20/06/2012 12:19 AM, Andy Somogyi wrote:
> Hi,
>
> I'm trying to figure out the differences between Gromacs and CHARMM implementation of CMAP.
>
> In Gromacs it seems to be defined as a 5 body term, whereas in CHARMM, its a 8 body term.
>
> I thought CMAP was a correction between a pair of dihedrals, 4 atoms define a dihedral, so I'm not sure how the .top format can specify this relationship using only 5 atoms.
>

3 of the atoms are common to both dihedrals.

Mark