From 44e188fb5f942b1935fda3472883952bdf9451f0 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni <carlo.camilloni@gmail.com> Date: Tue, 26 Apr 2016 15:51:01 +0200 Subject: [PATCH] MetaD restart from GRID [makedoc] close #21 --- CHANGES/Unreleased.txt | 1 + src/bias/MetaD.cpp | 4 ++++ 2 files changed, 5 insertions(+) diff --git a/CHANGES/Unreleased.txt b/CHANGES/Unreleased.txt index 86b7bb820..dc96c96c7 100644 --- a/CHANGES/Unreleased.txt +++ b/CHANGES/Unreleased.txt @@ -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 */ diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp index b5751a1df..eae4272b8 100644 --- a/src/bias/MetaD.cpp +++ b/src/bias/MetaD.cpp @@ -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: -- GitLab