ML MOPOT IJM: Difference between revisions
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Description: Specifies the list of Morse potential pairs used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | Description: Specifies the list of Morse potential pairs used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | ||
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This | This parameter specifies the pairs for which the following Morse potential will be used | ||
<math> | <math> | ||
Revision as of 08:27, 19 March 2026
ML_MOPOT_IJM = [integer array]
Default: ML_MOPOT_IJM = none
Description: Specifies the list of Morse potential pairs used as auxiliary potentials in thermodynamic integration (VCAIMAGES).
This parameter specifies the pairs for which the following Morse potential will be used
[math]\displaystyle{ V(r) = D_e (1-e^{-\beta(r-r_{e})})^2 - 1. }[/math]
The number of pairs must be equal to ML_MOPOT_NM. Each pair is defined one after the other.
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_RM, ML_MOPOT_RKM