ML MOPOT DM: Difference between revisions
No edit summary |
No edit summary |
||
| (9 intermediate revisions by the same user not shown) | |||
| Line 2: | Line 2: | ||
{{TAGDEF|ML_MOPOT_DM|[real]|1.0}} | {{TAGDEF|ML_MOPOT_DM|[real]|1.0}} | ||
Description: Specifies the | Description: Specifies the well depth of the Morse potentials used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | ||
---- | ---- | ||
This parameter sets the well depth <math>D_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_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