ML MOPOT DM: Difference between revisions
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Description: Specifies the well depth of the Morse potentials used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | Description: Specifies the well depth of the Morse potentials used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | ||
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This parameter sets well depth <math>D_e</math> of the following Morse potential | This parameter sets the well depth <math>D_e</math> of the following Morse potential | ||
<math> | <math> | ||
Latest revision as of 08:26, 19 March 2026
ML_MOPOT_DM = [real]
Default: ML_MOPOT_DM = 1.0
Description: Specifies the well depth of the Morse potentials used as auxiliary potentials in thermodynamic integration (VCAIMAGES).
This parameter sets the well depth [math]\displaystyle{ D_e }[/math] of the following Morse potential
[math]\displaystyle{ V(r) = D_e [(1-e^{-\beta(r-r_{e})})^2 - 1]. }[/math]
Related tags and articles
ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE, ML_NATOM_COUPLED, ML_LEMPPOT, ML_EMPPOT_RCUT, ML_SRPOT_B0, ML_SRPOT_N0, ML_SRPOT_S0, ML_MOPOT_NM, ML_MOPOT_RM, ML_MOPOT_RKM, ML_MOPOT_IJM