Slides

Acetone: Topology File
%VERSION VERSION_STAMP = V0001.000 DATE = 04/18/10 23:38:18
%FLAG TITLE
%FORMAT(20a4)
ACET
%FLAG POINTERS
%FORMAT(10I8)
NATOMS NTYPES
10 4 6 3 12 3 18 1 0 0
37 1 3 3 1 3 4 4 4 0
0 0 0 0 0 0 0 0 10 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
O1 C1 C3 H4 H5 H6 C2 H1 H2 H3
%FLAG CHARGE
%FORMAT(5E16.8)
atomic charges * sqrt(k C ) = 18.2223 Å kcal/mol (= 1/4 0 a 0 )
-9.03139099E+00 1.14815068E+01 -5.91796526E+00 1.56429334E+00 1.56429334E+00
1.56429334E+00 -5.91796526E+00 1.56429334E+00 1.56429334E+00 1.56429334E+00
%FLAG MASS
%FORMAT(5E16.8)
File:
acetone.top
atomic masses
1.60000000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 3 4 4 4 3 4 4 4
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
9 8 7 3 2 1 3 2 1 1
...