ML MOPOT RM: Difference between revisions
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Description: Specifies the equilibrium bond distance of the Morse potentials used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | Description: Specifies the equilibrium bond distance of the Morse potentials used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | ||
---- | ---- | ||
This parameter sets the equilibrium bond distance <math>r_{e}</math> of the following Morse potential | |||
<math> | |||
V(r) = D_e (1-e^{-\beta(r-r_{e})})^2 - 1. | |||
</math> | |||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 08:26, 19 March 2026
ML_MOPOT_RM = [real]
Default: ML_MOPOT_RM = 1.0
Description: Specifies the equilibrium bond distance of the Morse potentials used as auxiliary potentials in thermodynamic integration (VCAIMAGES).
This parameter sets the equilibrium bond distance [math]\displaystyle{ r_{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_DM, ML_MOPOT_RKM, ML_MOPOT_IJM