probe_particle_model
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probe_particle_model [2022/01/13 14:04] krejcio [Inputs] - adjusting to the latest version of params.ini |
probe_particle_model [2022/01/13 14:15] (current) krejcio [Inputs] - adding more comments to params.ini |
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| This files contains all important information about the scan and informations for creation of important forcefields. Here we show an example of it: | This files contains all important information about the scan and informations for creation of important forcefields. Here we show an example of it: | ||
| probeType 8 # atom type of ProbeParticle (to choose L-J potential ),e.g. 8 for CO, 54 for Xe | probeType 8 # atom type of ProbeParticle (to choose L-J potential ),e.g. 8 for CO, 54 for Xe | ||
| - | tip 'dz2' # multipole of the PP {'dz2' is the most popular now fo CO}, charge cloud is not tilting # | + | tip 'dz2' # For calculations with electrostatics only - multipole of the PP {'dz2' is the most popular now fo CO}, charge cloud is not tilting # |
| - | sigma 0.71 # FWHM of the gaussian charge cloud {0.7 or 0.71 are standarts} # | + | sigma 0.71 # For calculations with electrostatics only - FWHM of the gaussian charge cloud {0.7 or 0.71 are standarts} # |
| - | charge -0.05 # effective charge of probe particle [e] {for multipoles the real moment is q*sigma - dipole - or q*sigma**2 - quadrupole} {for CO 'dz2' we typically use -0.30 - -0.05} # | + | charge -0.05 # For calculations with electrostatics only: if 0.00 then ElFF is not even read - effective charge of probe particle [e] {for multipoles the real moment is q*sigma - dipole - or q*sigma**2 - quadrupole} {for CO 'dz2' we typically use -0.30 - -0.05} # |
| stiffness 0.20 0.20 20.00 # [N/m] harmonic spring potential (x,y,R) components, x,y is bending stiffness, R particle-tip bond-length stiffness, {for CO we typically use 0.24 0.24 20.00} | stiffness 0.20 0.20 20.00 # [N/m] harmonic spring potential (x,y,R) components, x,y is bending stiffness, R particle-tip bond-length stiffness, {for CO we typically use 0.24 0.24 20.00} | ||
| r0Probe 0.0 0.0 3.00 # [Å] equilibirum position of probe particle (x,y,R) components, R is bond length {3.00 for CO mostly these days}, x,y introduce tip asymmetry | r0Probe 0.0 0.0 3.00 # [Å] equilibirum position of probe particle (x,y,R) components, R is bond length {3.00 for CO mostly these days}, x,y introduce tip asymmetry | ||
probe_particle_model.txt · Last modified: 2022/01/13 14:15 by krejcio
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