[gmx-developers] question about repeated dihedraltyeps

Shirts, Michael R. (mrs5pt) mrs5pt at eservices.virginia.edu
Wed May 7 04:08:38 CEST 2014

"Type 9 allows multiple potential functions to be applied automatically to
a single dihedral
in the [ dihedral ] section when multiple parameters are defined for the
same atomtypes in
the [ dihedraltypes ] section."

However, when I try this, grompp says:

"Overriding Proper Dih. parameters.
  Use dihedraltype 4 to allow several multiplicity terms.

  old: 0 1 3 0 1 3 
  new: HC     CT     CT     HC      9     0   5 4

Should the code be checking for type 9, not type 4, since type 4 are
explicitly improper dihedrals?

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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