[gmx-users] periodic improper dihedral

Eric Smoll ericsmoll at gmail.com
Wed Dec 16 20:39:23 CET 2015

Hello GROMACS users,

I have a question about specifying periodic improper dihedrals in GROMACS.

In the GROMACS manual (chapter 5, table 5.5), the parameters of the
periodic improper dihedral are listed as follows:

phi_s ( deg ); k_phi (kJ mol^-1); multiplicity

In the GROMACS manual (chapter 4, equation 4.60), the form of the periodic
improper dihedral is specified as

V_d( phi_ijkl ) = k_phi ( 1 - cos(n*phi - phi_s))

Am I correct in assuming that "n" shown is the "multiplicity" listed above?


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