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Martin Kurečka
Plumed AlphaFold
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b97ef89a
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Commit
b97ef89a
authored
6 years ago
by
carlocamilloni
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User-doc: fix
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468cdd42
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user-doc/Performances.txt
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b97ef89a
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@@ -73,9 +73,9 @@ which are activated setting the GRID_MIN and GRID_MAX keywords of \ref METAD.
This makes addition of a hill to the list a bit slower (since
the Gaussian has to be evaluated for many grid points)
but the evaluation of the potential very fast. Since
the
latt
er is usually done every few hundred steps, whereas the
form
er
typically a
d
every step, using grids will make the simulation
much
faster.
the
form
er is usually done every few hundred steps, whereas the
latt
er
typically a
t
every step, using grids will make the simulation
faster
in particular for long runs
.
Notice that when restarting a simulation the history is read by default
from a file and hills are added again to the grid.
...
...
@@ -83,8 +83,7 @@ This allows one to change the grid boundaries upon restart. However,
the first step after restart is usually very slow.
Since PLUMED 2.3 you can also store the grid on a file
and read it upon restart. This can be particularly
useful if you perform many restarts and if your hills file has
become very large.
useful if you perform many restarts and if your hills are large.
For the precise syntax, see \ref METAD
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