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NEB force: energy calculation #124

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sniblett402 opened this issue Feb 11, 2015 · 1 comment
Open

NEB force: energy calculation #124

sniblett402 opened this issue Feb 11, 2015 · 1 comment

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@sniblett402
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In line 382 of _NEB.py, the spring energy appears to be divided by k instead of multiplied. Is this correct? It seems counterintuitive, and seems to contradict equation (1) of http://dx.doi.org/10.1063/1.1636455
@sniblett402
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I now see that pele isn't actually using that line: it's using the Fortran version of the same function (_NEB_utils.f90) where dividing by k makes perfect sense. I still don't understand why the python version divides by k, however.

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