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Time Correlation Analysis
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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
MSD
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
SIMUltaneously
ORIGin=
vector
Xplor-NIH 2023-11-10