ML SRPOT B0: Difference between revisions

Latest revision as of 14:47, 24 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 parameters sets the height [math]\displaystyle{ b }[/math] of the following repulsive exponential potential

[math]\displaystyle{ V(r) = b e^{-(r/\sigma)^n}. }[/math]

The height [math]\displaystyle{ b }[/math] 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

Examples that use this tag

@@ Line 4: / Line 4: @@
 Description: Specifies the height of a soft repulsive exponential potential used as an auxiliary potential in thermodynamic integration ({{TAG|VCAIMAGES}}).
 ----
-This parameters sets the height h of the following repulsive exponential potential
+This parameters sets the height <math>b</math> of the following repulsive exponential potential
-<math>
-V(r) = D_e (1-e^{-\beta(r-r_{e})})^2 - 1.
-</math>
 <math>
-V(r) = h e^{-r/\sigma)^n}.
+V(r) = b e^{-(r/\sigma)^n}.
 </math>
-This height 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}}.
+The height <math>b</math> 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}}.