generating_potentials
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generating_potentials [2016/12/08 09:59] krejcio |
generating_potentials [2017/01/02 08:43] krejcio |
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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. | + | 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. The __params.ini__ file is neccessary for the creation, but it do not differ from that at [[http://nanosurf.fzu.cz/wiki/doku.php?id=probe_particle_model]]. |
| L-J force-field can be created by running: | 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 | python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/gen_LJFF.py -i YOUR_INPUT_FILE | ||
| - | where the input file is in *.xyz *.xsf or *.cube. | + | where the input file can be in *.xyz *.xsf or *.cube format. |
| - | Or it can be created toge ther with an electrostatic force-field: | + | Or it can be created together with an electrostatic force-field: |
| - | python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/gen_bothFF.py -i YOUR_HARTREE_POTENTIAL -g YOUR_FILE_WITH geometry | + | python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/gen_bothFF.py -i YOUR_HARTREE_POTENTIAL -g YOUR_FILE_WITH_GEOMETRY |
| - | 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]]. | + | where the -g part is optional, if it is not there, only electrostatic force field is crated. The grid specification are not taken from params.ini, but from the hartree potential file. 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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