generating_potentials
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generating_potentials [2016/12/08 09:59] krejcio |
generating_potentials [2017/01/26 14:55] |
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| - | Generating force-fields and running AFM scans in PP-STM do not differ that much from those showed at [[http://nanosurf.fzu.cz/wiki/doku.php?id=probe_particle_model]]. However, all the grids created by the way are not in an xsf format but in npy binaries. | ||
| - | L-J force-field can be created by running: | ||
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| - | python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/gen_LJFF.py -i YOUR_INPUT_FILE | ||
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| - | where the input file is in *.xyz *.xsf or *.cube. | ||
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| - | Or it can be created toge ther with an electrostatic force-field: | ||
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| - | python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/gen_bothFF.py -i YOUR_HARTREE_POTENTIAL -g YOUR_FILE_WITH geometry | ||
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| - | where the -g part is optional, if it is not there, only electrostatic force field is crated. The flags for the electrostatic potential creation are the same as those introduced at [[http://nanosurf.fzu.cz/wiki/doku.php?id=probe_particle_model]]. | ||
generating_potentials.txt ยท Last modified: 2017/01/26 14:55 (external edit)
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