ML SRPOT B0: Difference between revisions
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Description: Specifies the height of a soft repulsive exponential potential used as an auxiliary potential in thermodynamic integration ({{TAG|VCAIMAGES}}). | Description: Specifies the height of a soft repulsive exponential potential used as an auxiliary potential in thermodynamic integration ({{TAG|VCAIMAGES}}). | ||
---- | ---- | ||
This parameters sets the height | This parameters sets the height h of the following repulsive exponential potential | ||
<math> | <math> | ||
V(r) = | V(r) = h e^{-r/\sigma)^n. | ||
</math> | </math> | ||
Revision as of 14:44, 24 March 2026
ML_SRPOT_B0 = [real]
Default: ML_SRPOT_B0 = 1.0
Description: Specifies the height of a soft repulsive exponential potential used as an auxiliary potential in thermodynamic integration (VCAIMAGES).
This parameters sets the height h of the following repulsive exponential potential
[math]\displaystyle{ V(r) = h e^{-r/\sigma)^n. }[/math]
This height should be chosen rather high, since the sole purpose of this potential is to repell other atoms that come close to the selected atoms chosen by ML_NATOM_COUPLED.
Related tags and articles
ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE, ML_NATOM_COUPLED, ML_LEMPPOT, ML_EMPPOT_RCUT, ML_SRPOT_N0, ML_SRPOT_S0, ML_MOPOT_NM, ML_MOPOT_DM, ML_MOPOT_RM, ML_MOPOT_RKM, ML_MOPOT_IJM