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.