[gmx-users] CMAP in Gromacs Vs. CHARMM
Mark.Abraham at anu.edu.au
Tue Jun 19 16:20:46 CEST 2012
On 20/06/2012 12:19 AM, Andy Somogyi wrote:
> 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.
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