[gmx-users] What if there are multi-definition of dihedrals?
wuyb02 at gmail.com
Tue Jul 17 00:26:56 CEST 2007
If there are multi-definitions of the same dihedral in topology file, how
will gromacs treat it? Using the second one, or the addition of the two
The reason for my asking this is: a dihedral potential function like the
following needs to be realized ,
V = sum(Cn*cos(phi)^n), n=1, 2, 3, 4, 5, 6.
But the RB function in gromacs is limited for n up to 5.
If multi-definition is considered as addition, the potential function can
be splitted into two, one using RB function and the other using proper
dihedral funciton with n=6.
If not, can anyone recommend one solution? Thanks.
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