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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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close #21
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...@@ -46,5 +46,6 @@ Changes from version 2.2 which are relevant for users: ...@@ -46,5 +46,6 @@ Changes from version 2.2 which are relevant for users:
- \ref COMMITTOR can now be used to define multiple basins - \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}. - 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. - \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 ...@@ -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. 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. 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 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 varient of metadynamics the heights of the Gaussian hills are rescaled at each step so the bias is now
given by: given by:
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