parameters
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parameters [2019/02/23 09:38] – daniel | parameters [2019/08/11 12:11] (current) – daniel | ||
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- | ^ **imdpotsteps** | integer | 1000 | | + | ^ **imdpotsteps** | integer | 500 | |
- | | number of points in each function in imd and lammps | + | | number of sampling |
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^ **extend** | float | 2.0 | | ^ **extend** | float | 2.0 | | ||
| how many steps should the imd potentials be extrapolated, | | how many steps should the imd potentials be extrapolated, | ||
+ | |||
+ | |||
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+ | ^ **lammpspotsteps** | integer | 500 | | ||
+ | | number of sampling points in each funcation in LAMMPS potential files, see [[output: | ||
==== parameter for option coulomb | ==== parameter for option coulomb | ||
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==== parameters for OpenKIM potentials | ==== parameters for OpenKIM potentials | ||
+ | |||
+ | The options for OpenKIM potentials are described in more detail on the [[models: | ||
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^ **kim_model_params** | string | (none) | | ^ **kim_model_params** | string | (none) | | ||
- | | Special option, see OpenKIM page for details ||| | + | | Special |
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parameters.1550911097.txt.gz · Last modified: 2019/02/23 09:38 by daniel