Card/Variable | Format | Description |
---|---|---|
I/1 | A1 | $ needed as search character |
I/2 | A10 | Name of sequence |
II/1 | I5 | Segment number, or -1 to identify the end of a molecule, -2 to identify the end of the solute part of the system, -3 to identify the end of the sequence, or 0 to identify the solvent |
II/2 | A10 | Segment name for 0 or positive segment
number |
II/3 | I5 | First link segment number |
II/4 | I3 | First link segment link atom |
II/5 | I5 | Second link segment number |
II/6 | I3 | Second link segment link atom |
II/7 | I5 | Third link segment number |
II/8 | I3 | Third link segment link atom |
II/9 | I5 | Fourth link segment number |
II/10 | I3 | Fourth link segment link atom |
II/11 | I5 | Fifth link segment number |
II/12 | I3 | Fifth link segment link atom |
II/13 | I5 | Sixth link segment number |
II/14 | I3 | Sixth link segment link atom |
II/15 | I5 | Seventh link segment number |
II/16 | I3 | Seventh link segment link atom |
II/17 | I5 | Eighth link segment number |
II/18 | I3 | Eighth link segment link atom |
II/19 | I5 | Ninth link segment number |
II/20 | I3 | Ninth link segment link atom |
II/21 | I5 | Tenth link segment number |
II/22 | I3 | Tenth link segment link atom |
Card I needs a $ as the first character, immediately followed
by a 10 character identifying name for the system. These 11 characters
are used as a search string by nwTOP. Any number of lines
may preceed the first sequence card, for example to give a description
of the sequence and its author.
Card II identifies an individual segment. Any number of Cards II can be specified. If solvent is specified it needs to be the last specified segment. If not given, first links are made automatically to the segment on the previous card, unless its segment number is negative. If not given, second links are made automatically to the segment on the next card, unless its segment number is negative.