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gmx::LincsDeviations Struct Reference


Status information about how well LINCS satisified the constraints in this domain.

Public Attributes

real maxDeviation = 0
 The maximum over all bonds in this domain of the relative deviation in bond lengths.
real sumSquaredDeviation = 0
 Sum over all bonds in this domain of the squared relative deviation.
int indexOfMaxDeviation = -1
 Index of bond with max deviation.
int numConstraints = 0
 Number of bonds constrained in this domain.

The documentation for this struct was generated from the following file: