Homec4science

In PairAIREBO::bondorderLJ: p^sigma pi account for d/drij derivatives.

Description

In PairAIREBO::bondorderLJ: p^sigma pi account for d/drij derivatives.

The bonderorderLJ function operates on a facticious distance |rij|, i.e. everything gets calculated "as if" atoms i and j were a given distance alpha apart.
Mathematically, bondorderLJ is a function of rij (a vector), that is (in terms of the real distance Rij) rij = alpha * Rij/|Rij|.
When we calculate the forces in bondorderLJ, we have to make sure to chain in this derivative whenever we calculate derivatives w.r.t. rij.
The right correction, as it turns our, is Fij = alpha / |Rij| * (Identity(3,3) - Rij * Rij^T / |Rij|^2) * fij.
This commit only fixes this for the p_ij^sigma pi terms, which were modified to separate out the d/drij derivative in the cosine calculation.
Now, derivatives are taken w.r.t. the connecting edges instead of the edge points.

Details

Committed
Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>Feb 13 2017, 18:11
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPS1b3f6e257a88: In PairAIREBO::bondorderLJ only compute torsion term once.
Branches
Unknown
Tags
Unknown

Event Timeline

Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de> committed rLAMMPS0e16dc3ead0b: In PairAIREBO::bondorderLJ: p^sigma pi account for d/drij derivatives. (authored by Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>).Feb 13 2017, 18:11