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Martin Kurečka
Plumed AlphaFold
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90cfd121
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90cfd121
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Carlo Camilloni
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PATHMSD: documentation about the PDB file
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@@ -51,6 +51,8 @@ note that NEIGH_STRIDE=4 NEIGH_SIZE=8 control the neighborlist parameter (option
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@@ -51,6 +51,8 @@ note that NEIGH_STRIDE=4 NEIGH_SIZE=8 control the neighborlist parameter (option
recommended for performance) and states that the neighbor list will be calculated every 4
recommended for performance) and states that the neighbor list will be calculated every 4
timesteps and consider only the closest 8 member to the actual md snapshots.
timesteps and consider only the closest 8 member to the actual md snapshots.
In the REFERENCE PDB file the frames must be separated either using END or ENDMDL.
\note
\note
The implementation of this collective variable and of \ref PROPERTYMAP
The implementation of this collective variable and of \ref PROPERTYMAP
is shared, as well as most input options.
is shared, as well as most input options.
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