MOLECULES

Keyword to defines MOLECULES. After this line, their is one line per molecules with the unit numer and the molecule type like : 1 WAT except if MOLTYPE is used (see below). This keyword should appear in the input file at the very end. The running directory should contain a file named MOLECULES with for each molecule type a line like WAT NAT=3 (3 letters for the molecule name and the number of atoms). The NAT next lines are standard atom name plus xyz inputs (C 0.071715 0.071715 0.000000).

MOLTYPE=

all units are of the same type of molecule defined after MOLTYPE=