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Analysis of Trajectories

A number of different tools for the investigation of molecular dynamics trajectories are provided by the dynamics analysis statements. These tools include different spatial and time averages as well as several different correlation functions. For all options, the input data are defined by a trajectory statement (see Section 12.1.3).
DYNAmics ANALyze $<$dynamics-analysis-statement$>$END
is invoked from the main level of X-PLOR.
$<$dynamics-analysis-statement$>$:==
$<$dynamics-adf-statement$>$
see Section 12.11
$<$dynamics-average-statement$>$
see Section 12.6
$<$dynamics-density-statement$>$
see Section 12.7
$<$dynamics-covariance-statement$>$
see Section 12.8
$<$dynamics-power-statement$>$
see Section 12.12
$<$dynamics-pick-statement$>$
see Section 12.13
$<$dynamics-rdf-statement$>$
see Section 12.10
$<$dynamics-time-correlation-statement$>$
see Section 12.9


Xplor-NIH 2024-09-13