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Commit 44e188fb authored by Carlo Camilloni's avatar Carlo Camilloni
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MetaD restart from GRID

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......@@ -46,5 +46,6 @@ Changes from version 2.2 which are relevant for users:
- \ref COMMITTOR can now be used to define multiple basins
- The number of atoms admitted in \ref BRIDGE has been significantly increased, see \issue{185}.
- \ref driver now allows --trajectory-stride to be set to zero when reading with --ixtc/--itrr. In this case, step number is read from the trajectory file.
- MetaD and PBMetaD can now be restarted from a GRID
*/
......@@ -85,6 +85,10 @@ In case you do not provide any information about bin size (neither GRID_BIN nor
and if Gaussian width is fixed PLUMED will use 1/5 of the Gaussian width as grid spacing.
This default choice should be reasonable for most applications.
Metadynamics can be restarted either from a HILLS file as well as from a GRID, in this second
case one can first save a GRID using GRID_WFILE (and GRID_WSTRIDE) and at a later stage read
it using GRID_RFILE.
Another option that is available in plumed is well-tempered metadynamics \cite Barducci:2008. In this
varient of metadynamics the heights of the Gaussian hills are rescaled at each step so the bias is now
given by:
......
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