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Syntax

WRITe TRAJectory { $<$write-trajectory-statement$>$ } END
is invoked from the main level of XPLOR
$<$write-trajectory-statement$>$
:==
ASCIi=$<$logical$>$
specifies whether the output trajectory file is ASCII (ASCIi=TRUE) or binary (ASCIi=FALSE). A scale factor $s$ and an offset $o$ are applied to the coordinates before they are written to an ASCII file; i.e., $r'=s *r + o$ (default: FALSE).
FORMat=$<$string$>$
is the FORTRAN format for the OASCii= TRUE option. If the hexadecimal format is specified when writing an ASCII trajectory file, care should be taken to ensure that the coordinates after application of the scale factor $s$ and the offset $o$ are all positive. Otherwise, FORTRAN format runtime errors will occur during writing or reading of the ASCII file. The default offset and scale should work well in most cases (default: 12Z.6, hexadecimal).
NEXT
is to be used only for subsequent calls. It appends the current coordinate set to the trajectory file.
OFFSet=$<$real$>$
provides an offset $o$ for the OASCii=TRUE option (default: 800).
OUTPut=$<$filename$>$
designates an output trajectory filename.
RESEt
terminates writing to the trajectory file and begins writing to another trajectory file.
SCALe=$<$real$>$
provides a scale factor $s$ for the OASCii=TRUE option (default: 10000).
SELEction=$<$selection$>$
specifies that only selected atoms are being written.
The integration step unit of the “fake" trajectory file that is produced by this statement is set to 1.

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Xplor-NIH 2024-09-13