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., (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.