Classes and functions for writing Amber Trajectory files.

Taken from the Amber web page:

AMBER trajectory (coordinate or velocity) file specification This file is optionally written during dynamics in SANDER or GIBBS.

FORMAT(20A4) ITITL ITITL : the title of the current run, from the AMBER parameter/topology file

The following snapshot is written every NTWX steps in the trajectory (specified in the control input file):

FORMAT(10F8.3) (X(i), Y(i), Z(i), i=1,NATOM) X,Y,Z : coordinates or velocities (velocity units: Angstroms per 1/20.455 ps)

If constant pressure (in 4.1, also constant volume) For each snapshot:

FORMAT(10F8.3) BOX(1), BOX(2), BOX(3) BOX : size of periodic box