diff --git a/doc/src/fix_neb.rst b/doc/src/fix_neb.rst index 4d0d301540..1d4c28f12b 100644 --- a/doc/src/fix_neb.rst +++ b/doc/src/fix_neb.rst @@ -120,14 +120,17 @@ and :math:`RD_{ideal}` is the ideal *RD* for which all the images are equally spaced. I.e. :math:`RD_{ideal} = (i-1) \cdot meanDist` when the climbing replica is off, where *i* is the replica number). The *meanDist* is the average distance between replicas. Note that in this -case the specified *Kspring* is in force units. - -Note that the *ideal* form of nudging can often be more effective at -keeping the replicas equally spaced. +case the specified *Kspring* is in force units. When the climbing replica +is on, :math:`RD_{ideal}` and :math:`meanDist` are calculated separately +each side of the climbing image. Note that the *ideal* form of nudging +can often be more effective at keeping the replicas equally spaced before +climbing, then equally spaced either side of the climbing image whilst +climbing. With a value of *equal* the spring force is computed as for *ideal* -before the climbing stage, then is computed to promote equidistant -spacing in energy rather than distance: +before the climbing stage, then during the climbing stage is modified +to promote equidistant absolute differnces in energy, rather than +distance, each side of the climbing image: .. math:: @@ -137,12 +140,16 @@ where *ED* is the cumulative sum of absolute energy differences: .. math:: - ED = \sum_{i`, by providing -optimal quadrature points. +*meanEdist* is the average absolute energy difference between +replicas up to the climbing image or from the climbing image +to the final image, for images before or after the climbing +image respectively. :math:`ED_{ideal}` is the corresponding +cumulative sum of average absolute energy differences in +each case, just as for *ideal*. This form of nudging is +to aid schemes which integrate forces along, or near to, +NEB pathways such as :doc:`fix_pafi `. ----------