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Next: Radial Distribution Functions Up: Time Correlation Analysis Previous: Time Correlation Analysis

Syntax

DYNAmics
ANALyze CORRelation { $<$dynamics-time-correlation-statement$>$ } END is invoked from the main level of X-PLOR.
$<$dynamics-time-correlation-statement$>$ :==
$<$trajectory-statement$>$
defines the input data; see Section 12.1.3.
FUNCtion=$<$AC$\vert$MSD$\vert$VAC$>$
specifies the type of correlation function to be evaluated.
LENGth=$<$real$>$
gives the length of correlation function in psec.
NORMalize=$<$logical$>$
normalizes a correlation such that c(0)=1.0.
OUTPut
$<$filename$>$ writes the correlation function to the specified file.
SPECies=$<$selection$>$
gives an average (center of mass) over selected atoms.
SHELl { $<$shell-statement$>$ } END
provides an additional selection based on dynamical position.
$<$shell-statement$>$:==
$<$trajectory-statement$>$
CUTHigh=$<$real$>$
CUTLow=$<$real$>$
MODE=$<$SELF$\vert$SIMUltaneously$>$
ORIGin=$<$vector$>$

Xplor-NIH 2025-03-21