Dihedral style class2 - Printing dihedral energy only

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1

Hi Lammps community,

I am using 16Feb16 version of lammps with class2 package installed, in order to model polymer structures, also using class2 dihedral style.

From the manual and source code, what i understand is, summation of dihedral energy with cross terms are printed as edihed at output when this style is enabled. However i intend to analyze dihedral energy, noted as Ed in the manual. Is there a current way to accomplish this?

Marcel Balcik
Istanbul Technical University

2

Hi Lammps community,

I am using 16Feb16 version of lammps with class2 package installed, in order
to model polymer structures, also using class2 dihedral style.

From the manual and source code, what i understand is, summation of dihedral
energy with cross terms are printed as edihed at output when this style is
enabled. However i intend to analyze dihedral energy, noted as Ed in the
manual. Is there a current way to accomplish this?

there is no direct way to access this term. you would have to modify
the source code.

what you *can* do to extract selected components of the force field is
to record a trajectory and then use the rerun command on such a
trajectory while you set all force field components you don't care
about to zero.

axel.

3

Looks like that will resolve my issue. Thank you very much.

Marcel