Invalid (?) RB dihedral coefficients in reference data
Summary
As pointed out in !4105 (merged), the nonanol topology in the simulation database has RB dihedral coefficients that do not sum to 0. It was not apparent that these dihedral parameters are correct and consistent, probably not. These should be replaced.
Exact steps to reproduce
The problems are exposed in !4105 (merged), in turn fixing #4253 (closed), where this is explicitly tested. This test was introduced after forcefield issues had been discovered (#4075 (closed)).
For developers: Why is this important?
We should not have incorrect topologies in our simulation database.
Edited by Magnus Lundborg