Respected Developer,
I am using compute command for getting values of various components of ADP potential consist of.
But it is showing zero values for ‘angle’ and ‘dihedral’ as printed in out_nvt.dat
Please provide the solution.
input_nvt (2.34 KB)
out_nvt.dat (4.58 KB)
Respected Developer,
I am using compute command for getting values of various components of ADP
potential consist of.
But it is showing zero values for 'angle' and 'dihedral' as printed in
out_nvt.datPlease provide the solution.
the solution is that you need to read the documentation more carefully.
those values *must* be zero, since you do not define any angle or
dihedral styles, but only a pair style.
axel.
I’ll note that if the authors of pair adp (or a motivated
user) wanted to add tallying of the energy terms within
pair adp into subcomponents (e.g. two-boey and three-body
terms), pair styles do support that and can output it
via compute pair. See the doc page for ReaxFF for example.
Steve