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 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}}. | |||
Latest revision as of 07:15, 17 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 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