Dear users
I am using pairstyle reax/c and wish to calculate the bond energy between two atoms forming a bond. I have identified the atoms forming a bond with fix reac/c/bonds and proceeded to compute the potential energy during rerun. The following is my input script
Dear users
[...]
I get the following error - ERROR: Pair style does not support compute
group/group
you get this error, because compute group/group only works for pair-wise
additive potentials and ReaxFF does not classify. on the contrary.
Is there a better way to calculate bond energy between two atoms forming
bonds in reaxFF.
there are issues with your approach in general.
you have to decide whether you want to know the static potential energy
barrier/difference for the reaction (i.e. at 0K) or the free energy
barrier/difference (i.e. including entropy contributions).
for the former, you could do a NEB calculation and find the lowest
potential energy path across from state A to B
for the latter, you need to do some kind of statistical sampling, e.g. via
metadynamics, umbrella sampling, ABF and so on along a suitably chosen
reaction coordinate, e.g. the bond length.
just doing "rerun" on a single event of a single trajectory is useless in
this context and does not provide relevant information.
both approaches are supported by LAMMPS.
axel.