HILLS BIN: Difference between revisions

Latest revision as of 08:14, 29 March 2024

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.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:HILLS_BIN}}
 {{TAGDEF|HILLS_BIN|[Integer]|{{TAG|NSW}}}}
@@ Line 13: / Line 14: @@
 The number of steps after which the bias potential is updated is set by {{TAG|HILLS_BIN}}.
-== Related Tags and Sections ==
+== Related tags and articles ==
+[[:Category:Metadynamics|Metadynamics]],
 {{TAG|HILLS_H}},
 {{TAG|HILLS_W}},
+{{FILE|HILLSPOT}},
 {{TAG|MDALGO}}
@@ Line 21: / Line 24: @@
 ----
-[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Metadynamics]]
+[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Metadynamics]]