HILLS BIN: Difference between revisions

Revision as of 09:30, 6 April 2022

HILLS_BIN = [Integer]
Default: HILLS_BIN = NSW

Description: HILLS_BIN sets the number of steps after which the bias potential is updated in a metadynamics run (in case VASP was compiled with -Dtbdyn).

In metadynamics (MDALGO=11 | 21), the bias potential is given as

{\tilde {V}}(t,\xi )=h\sum _{i=1}^{\lfloor t/t_{G}\rfloor }\exp {\left\{-{\frac {|\xi ^{(t)}-\xi ^{(i\cdot t_{G})}|^{2}}{2w^{2}}}\right\}}.

Thre parameters (HILLS_H, HILLS_W, and HILLS_BIN) must be provided by the user.

The number of steps after which the bias potential is updated is set by HILLS_BIN.

Related Tags and Sections

HILLS_H, HILLS_W, MDALGO

Examples that use this tag

@@ Line 3: / Line 3: @@
 Description: {{TAG|HILLS_BIN}} sets the number of steps after which the bias potential is updated in a metadynamics run (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
 ----
-In [[MDALGO#Metadynamics|metadynamics]] ({{TAG|MDALGO}}=11 {{!}} 21), the parameters for bias potential ({{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}}) must be provided by the user.
+In [[Metadynamics|metadynamics]] ({{TAG|MDALGO}}=11 {{!}} 21), the bias potential is given as
+:<math>
+\tilde{V}(t,\xi) = h \sum_{i=1}^{\lfloor t/t_G \rfloor} \exp{\left\{ -\frac{|\xi^{(t)}-\xi^{(i \cdot t_G)}|^2}{2
+w^2} \right\}}.
+</math>
+Thre parameters ({{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}}) must be provided by the user.
-The number of steps after which the bias potential is updated during a [[MDALGO#Metadynamics|metadynamics]] run, is set by means of the {{TAG|HILLS_BIN}}-tag.
+The number of steps after which the bias potential is updated is set by {{TAG|HILLS_BIN}}.
 == Related Tags and Sections ==