
This directory contains some sample coordination files, mainly 
for carbon-based structures. The format, currently used by these 
codes, is

1:  Header specifying contents of system
2:  Number of atoms
3:  total time and timestep in femtoseconds
4:  x,y,z, box sides for periodic boundaries in Angstroms

    ********A LARGE value is used for no periodic boundaries*******
    ********in that direction. This is new for this version.*******

next np lines: atom number, atomic number, x,y,z coordinates, imotion

    The final integer species constrains on that atom's motion.
    =1: thermostat (if any) is applied to that atom
    =2: rigid atom - not allowed to move
    all others: motion governed by potential only.

remaining lines give atom number and higher derivatives of positions
with respect to time.

Other files:

pos_to_xmol.f: converts new format to xmol file.





. The file old_to_newpos.f converts the old
format to the new format. 



