ENERGY VS DIHEDRAL ANGLE

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1

Hi Laamp Users,

How do we plot a graph for Energy (Y-axis) and Dihedral angle (X-axis) using Laamps software?

For example, in phenyl butanol, after preparing the .data file

Thanks,

Subashini.K

2

Hi Laamp Users,

How do we plot a graph for Energy (Y-axis) and Dihedral angle (X-axis) using
Laamps software?

write a little program, that computes the desired geometry at
different dihedral angles (pretty straightforward to do), writes it to
a supported file format (e.g. xmol style .xyz) and then use the rerun
command.

axel.

3

Also, LAMMPS can output the angle of all dihedrals using
the compute dihedral/local and dump local commands.

Steve