HILLS W: Difference between revisions

Revision as of 16:45, 6 April 2022

HILLS_W = [Real]
Default: HILLS_W = $10^{-3}$

Description: HILLS_W specifies the width of the Gaussian hill (in units of the corresponding collective variable) used in metadynamics (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 width of the Gaussian hills $w$ (in units of the corresponding collective variable) is set by HILLS_W.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:HILLS_W}}
 {{TAGDEF|HILLS_W|[Real]|<math>10^{-3}</math>}}
@@ Line 12: / Line 14: @@
 The width of the Gaussian hills  <math>w</math> (in units of the corresponding collective variable) is set by {{TAG|HILLS_W}}.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|HILLS_H}},
 {{TAG|HILLS_BIN}},
@@ Line 20: / Line 22: @@
 ----
-[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Metadynamics]]
+[[Category:INCAR tags]][[Category:Molecular Dynamics]][[Category:Metadynamics]]