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Martin Kurečka
Plumed AlphaFold
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d20dc94d
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d20dc94d
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10 years ago
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Giovanni Bussi
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Changelog for grid spacing stuff
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@@ -21,8 +21,11 @@ Changes from version 2.0 which are relevant for users:
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@@ -21,8 +21,11 @@ Changes from version 2.0 which are relevant for users:
- Crystallation module, including \ref Q4, \ref Q6, \ref LOCAL_Q4, \ref LOCAL_Q6, \ref MOLECULES, and \ref AVERAGE_VECTOR.
- Crystallation module, including \ref Q4, \ref Q6, \ref LOCAL_Q4, \ref LOCAL_Q6, \ref MOLECULES, and \ref AVERAGE_VECTOR.
- New features for existing actions:
- New features for existing actions:
- \ref METAD : WALKERS_MPI flag (multiple walkers in a mpi-based multi-replica framework),
- \ref METAD : WALKERS_MPI flag (multiple walkers in a mpi-based multi-replica framework),
ACCELERATION flag (calculate on the fly the Metadynamics acceleration factor), and
ACCELERATION flag (calculate on the fly the Metadynamics acceleration factor),
TAU option (alternative way to set Gaussian height in well-tempered metadynamics).
TAU option (alternative way to set Gaussian height in well-tempered metadynamics),
GRID_SPACING (alternative to GRID_BIN to set grid spacing).
Notice that now one can also omit GRID_BIN and GRID_SPACING when using
fixed size Gaussian, and the grid spacing will be automatically set.
- \ref COORDINATION : if a single group is provided, it avoids permuted atom indexes and runs
- \ref COORDINATION : if a single group is provided, it avoids permuted atom indexes and runs
at twice the speed.
at twice the speed.
- \ref DUMPATOMS : PRECISION option to set number of digits in output file.
- \ref DUMPATOMS : PRECISION option to set number of digits in output file.
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