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}}). | ||
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This parameters sets the height <math>\chi</math> of the following repulsive exponential potential | |||
<math> V(r) = \chi e^{-r/\khi)^\mu | |||
This value 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 {{TAG|ML_NATOM_COUPLED}}. | This value 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 {{TAG|ML_NATOM_COUPLED}}. | ||
Revision as of 14:43, 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 [math]\displaystyle{ \chi }[/math] of the following repulsive exponential potential
<math> V(r) = \chi e^{-r/\khi)^\mu
This value 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