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tomswinburne
2022-12-05 16:57:39 +01:00
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10
doc/src/fix_neb.rst
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@ -125,17 +125,17 @@ in force units.
Note that the *ideal* form of nudging can often be more effective at
keeping the replicas equally spaced.
With a value of *equal* the spring force is computed as for *ideal*,
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:
.. parsed-literal::
Fnudge_parallel = -\ *Kspring* \* (ED-EDideal) / (2 \* meanEDist)
where ED is the sum of absolute (nonnegative) energy differences
between knots, EDideal = (I-1)\*meanEdist and meanEdist is the
average absolute energy difference. This form of nudging is
intended to aid schemes which integrate forces along NEB
where ED is the cumulative sum of absolute energy differences
|E(Ri+1)-E(Ri)| for i<I, EDideal = (I-1)\*meanEdist
and meanEdist is the average absolute energy difference. This form of
nudging is intended to aid schemes which integrate forces along NEB
pathways such as :doc:`fix_pafi <fix_pafi>`.
----------