Extract Trajectory Snapshots

Description

This function extracts a trajectory snapshot at a given distance or time. The distance mode can be used when the previous calculation is a Steered Molecular Dynamics (SMD) calculation.

Latest version

Allowed number of parents: 1

Parameter Description Value type Value restrictions Default value Units

Parameter	Description	Value type	Value restrictions	Default value	Units
Snapshot extraction mode	Indicate how the snapshot shall be extracted: Based on the distance or based on the time.	selector	“distance”, “time”	N/A	N/A
Coordinate of the snapshot	The coordinate/distance at which the snapshot will be extracted (only for `distance` mode)	float	any float	20	Angstrom
Time of the snapshot	The time at which the snapshot will be extracted (only for `time` mode)	float	≥0	0	ps

Snapshot extraction mode

Indicate how the snapshot shall be extracted: Based on the distance or based on the time.

selector

“distance”, “time”

N/A

Coordinate of the snapshot

The coordinate/distance at which the snapshot will be extracted (only for distance mode)

float

any float

Angstrom

Time of the snapshot

The time at which the snapshot will be extracted (only for time mode)

float

≥0