Keywords: user

Next: 35. Pseudopotential plane-wave density Up: user Previous: 33. Combined quantum and Contents

# 34. File formats

Table 34.1: The format of fragment files.
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

Table 34.2: Segment file format, table 1 of 6.

Table 34.3: Segment file format, table 2 of 6.

Table 34.4: Segment file format, table 3 of 6.

Table 34.5: Segment file format, table 4 of 6.

Table 34.6: Segment file format, table 5 of 6.

Table 34.7: Segment file format, table 6 of 6.

Table 34.8: Sequence file format.

Table 34.9: Trajectory file format.

Table 34.10: Free energy file format.

Table 34.11: Root mean square deviation file format.

Table 34.12: Property file format.

Next: 35. Pseudopotential plane-wave density Up: user Previous: 33. Combined quantum and Contents