From 3c08bbb7902ba5f9393f483dc40826aa7b8cd5da Mon Sep 17 00:00:00 2001 From: tomswinburne Date: Mon, 5 Dec 2022 16:57:39 +0100 Subject: [PATCH] added documentation --- doc/src/fix_neb.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_neb.rst b/doc/src/fix_neb.rst index 19b12604a4..4cf862fdb1 100644 --- a/doc/src/fix_neb.rst +++ b/doc/src/fix_neb.rst @@ -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`. ----------