interactions:pair_potentials
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interactions:pair_potentials [2018/01/06 10:39] – ↷ Page moved from pair_potentials to interactions:pair_potentials daniel | interactions:pair_potentials [2018/09/24 17:49] (current) – daniel | ||
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sampling points. Position and value of these sampling points are given in the file | sampling points. Position and value of these sampling points are given in the file | ||
specified with the parameter '' | specified with the parameter '' | ||
- | [[Potential files|here]]. It is essential that the potential is tabulated equidistant | + | [[potfiles: |
in the the atom distance, not in the square (as it is done in | in the the atom distance, not in the square (as it is done in | ||
[[http:// | [[http:// | ||
extend to radii small enough to cover all pair distances appearing in the configurations, | extend to radii small enough to cover all pair distances appearing in the configurations, | ||
- | the program will exit with an short distance error. | + | the program will exit with a short distance error. |
===== Analytic Pair Potentials | ===== Analytic Pair Potentials | ||
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In order to use analytic potentials in //potfit//, the potential function $V_2$ has to be | In order to use analytic potentials in //potfit//, the potential function $V_2$ has to be | ||
specified by a functional name and the values of its parameters in the potential file. | specified by a functional name and the values of its parameters in the potential file. | ||
- | The format used in this file is described [[Potential files|here]]. With analytic potentials | + | The format used in this file is described [[potfiles: |
there is also the option to add an additional energy term to the fit, the so called chemical potential. | there is also the option to add an additional energy term to the fit, the so called chemical potential. | ||
==== Chemical Potentials | ==== Chemical Potentials | ||
- | For fitting simple pair potentials the use of the chemical potentials will always be disabled unless the '' | + | For fitting simple pair potentials the use of the chemical potentials will always be disabled unless the '' |
This option effectively adds a second energy term into the calculations, | This option effectively adds a second energy term into the calculations, | ||
interactions/pair_potentials.1515231549.txt.gz · Last modified: 2018/01/06 10:39 by daniel