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Martin Kurečka
Plumed AlphaFold
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4c87fb2b
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4c87fb2b
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9 years ago
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Giovanni Bussi
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explanation on WHOLEMOLECULES
[makedoc]
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@@ -59,6 +59,16 @@ As a general rule, put it at the top of the input file. Also, unless you
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@@ -59,6 +59,16 @@ As a general rule, put it at the top of the input file. Also, unless you
know exactly what you are doing, leave the default stride (1), so that
know exactly what you are doing, leave the default stride (1), so that
this action is performed at every MD step.
this action is performed at every MD step.
The way WHOLEMOLECULES modifies each of the listed entities is this:
- First atom of the list is left in place
- Each atom of the list is shifted by a lattice vectors so that it becomes as close as possible
to the previous one, iteratively.
In this way, if an entity consists of a list of atoms such that consecutive atoms in the
list are always closer than half a box side the entity will become whole.
This can be usually achieved selecting consecute atoms (1-100), but it is also possible
to skip some atoms, provided consecute chosen atoms are close enough.
\par Examples
\par Examples
This command instructs plumed to reconstruct the molecule containing atoms 1-20
This command instructs plumed to reconstruct the molecule containing atoms 1-20
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