Trajectory Statement

The following syntactic definition is used in many molecular dynamics application statements:

$<$trajectory-statement$>$:==

ASCIi=$<$logical$>$

specifies whether input trajectory file(s) are ASCII (ASCIi=TRUE) or binary (ASCIi=FALSE). This statement must be issued before the INPUT files are specified to enable proper opening of the input files. (Files are opened in the specified mode as soon as an INPUt statement is issued.)

BEGIn=$<$integer$>$

specifies the first frame to be read, in integration step units. This number can refer to any frame of the trajectory; i.e., reading can begin at any place in the trajectory file.

INPUt=$<$filename$>$

specifies the name(s) of the trajectory file(s); several input files can be specified and read in the given order.

SKIP=$<$integer$>$

specifies the number of frames to be skipped between successive readings, in integration step units. This must be a multiple of the frequency with which the trajectory was saved (e.g., NSAVC in Section 11.1.6).

STOP=$<$integer$>$

specifies the last frame to be read from the trajectory file, in integration step units. It has to be equal to or smaller than the total number of integration steps saved in the trajectory file.

BEGIn, SKIP, and STOP refer to integration step units.