Since a hydrogen is defined by its mass in X-PLOR, care should be taken in this case to modify the masses of hydrogens for simulated annealing only after the relaxation matrix parameters have been set up. If a cutoff is used, a new relaxation matrix generally has to be set up and diagonalized for each peak on the data list. However, if the only difference between two entries on the data list is the mixing time, the relaxation matrix does not have to be recalculated and diagonalized. Sorting can thus save a considerable amount of CPU time. This applies to both the ISOTropic and the VECTor case.
RESEt initializes a table.
This is particularly useful for molecular dynamics calculations. UPDate computes the NOE intensities from the current atomic model. The distance to an unresolved group is calculated as , where the exponent av is set with the AVERage command. A diagonal leakage rate is added to the relaxation matrix for each unresolved group. The main use of this command is for methyl groups.