calcETensor
Calculate an ensemble of SVD alignment tensors from an ensemble of structures and observed RDC values. The tensors are underdetermined.
Usage: calcETensor [options] -rdc <rdc table> <structure files>
rdc table is a colon- or space- separated list of dipolar coupling assignment tables relating to the same medium.
structure files is a list of pdbs to use in determining the tensors.
options:
-weights <weights> - a colon-separated list of weights to use on
structure ensemble members.
-rdcWeights <weights> - a colon-separated list of weights used to
weight rdc experiments relative to each other.
-csa <csa table> - not yet supported.
-maxDa <value> - set the maximum absolute value of Da
[default: 50].
-svdTol <value> - discard singular values less than value times the
average of the singular values.
-aveType <type> - specify the type of averaging when an atom
selection specifies more than one atom. The
choices are: sum, average, and pairwise. The
default value is pairwise.
-noUseErrs - do not weight the terms with 1/err in the SVD
calculation.
tensor details, predicted and observed dipolar couplings and rmsd values are printed.