Card |
Format |
Description |
I-1-1 |
a1 |
$ to identify the start of a fragment |
I-1-2 |
a10 |
name of the fragment, the tenth character |
|
|
N: identifies beginning of a chain |
|
|
C: identifies end of a chain |
|
|
blank: identifies chain fragment |
|
|
M: identifies an integral molecule |
I-2-1 |
i5 |
number of atoms in the fragment |
For each atom one deck II |
|
|
II-1-1 |
i5 |
atom sequence number |
II-1-2 |
a6 |
atom name |
II-1-3 |
a5 |
atom type |
II-1-4 |
a1 |
dynamics type |
|
|
: normal |
|
|
D : dummy atom |
|
|
S : solute interactions only |
|
|
Q : quantum atom |
|
|
other : intramolecular solute interactions only |
II-1-5 |
i5 |
link number |
|
|
0: no link |
|
|
1: first atom in chain |
|
|
2: second atom in chain |
|
|
3 and up: other links |
II-1-6 |
i5 |
environment type |
|
|
0: no special identifier |
|
|
1: planar, using improper torsion |
|
|
2: tetrahedral, using improper torsion |
|
|
3: tetrahedral, using improper torsion |
|
|
4: atom in aromatic ring |
II-1-7 |
i5 |
charge group |
II-1-8 |
i5 |
polarization group |
II-1-9 |
f12.6 |
atomic partial charge |
II-1-10 |
f12.6 |
atomic polarizability |
Any number of cards in deck III to specify complete
connectivity |
|
|
III-1-1 |
16i5 |
connectivity, duplication allowed |