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probe_particle_model [2017/01/02 16:07] krejcio |
probe_particle_model [2017/01/02 16:16] krejcio |
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New code is written in C/Python and can operate in framework of Lennard-Jones forces as well as electrostatic forces, if necessary. | New code is written in C/Python and can operate in framework of Lennard-Jones forces as well as electrostatic forces, if necessary. | ||
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+ | {{:ptcda_df.png|}} | ||
===== Older Fortran Version ===== | ===== Older Fortran Version ===== | ||
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scanStep 0.1 0.1 0.10 # steps of scan (dx, dy, dz) | scanStep 0.1 0.1 0.10 # steps of scan (dx, dy, dz) | ||
Amplitude 1.0 # [Å] oscillation amplitude for conversion Fz->df | Amplitude 1.0 # [Å] oscillation amplitude for conversion Fz->df | ||
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+ | If you want to make a scan for different probe, you have to change the probeType in __params.ini__ and to recompute L-J forces. | ||
===== Simulating AFM ===== | ===== Simulating AFM ===== | ||
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===== Scans with different charge (Q), lateral stiffness (K) or oscillation amplitude (A) ===== | ===== Scans with different charge (Q), lateral stiffness (K) or oscillation amplitude (A) ===== | ||
- | A scan with different charge (Q) and/or lateral stiffness (K) than those written in __params.ini__ can be calculated via running: | + | A scan with different charge (Q) and/or lateral stiffness (K) than those written in __params.ini__ can be calculated via running (be aware, that for Q ≠ 0.0, you need to have precalculated electrostatic forces): |
python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/relaxed_scan.py -q (Q) -k (K) | python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/relaxed_scan.py -q (Q) -k (K) |