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Commit 5bca9a9d authored by Carlo Camilloni's avatar Carlo Camilloni
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NOE: documentation

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...@@ -34,6 +34,7 @@ namespace colvar { ...@@ -34,6 +34,7 @@ namespace colvar {
//+PLUMEDOC COLVAR NOE //+PLUMEDOC COLVAR NOE
/* /*
Calculates the deviation of current distances from experimental NOE derived distances. Calculates the deviation of current distances from experimental NOE derived distances.
NOE distances are calculated between couple of atoms, averaging over equivalent couples, and compared with a set of reference distances. NOE distances are calculated between couple of atoms, averaging over equivalent couples, and compared with a set of reference distances.
Distances can also be averaged over multiple replicas to perform replica-averaged simulations. Distances can also be averaged over multiple replicas to perform replica-averaged simulations.
Each NOE is defined by two groups containing the same number of atoms and by a reference distance, distances Each NOE is defined by two groups containing the same number of atoms and by a reference distance, distances
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