1 .TH genrestr 1 "Thu 26 Aug 2010" "" "GROMACS suite, VERSION 4.5"
3 genrestr - generates position restraints or distance restraints for index groups
9 .BI "\-n" " index.ndx "
10 .BI "\-o" " posre.itp "
11 .BI "\-of" " freeze.ndx "
13 .BI "\-[no]version" ""
16 .BI "\-freeze" " real "
18 .BI "\-disre_dist" " real "
19 .BI "\-disre_frac" " real "
20 .BI "\-disre_up2" " real "
21 .BI "\-cutoff" " real "
24 \&genrestr produces an include file for a topology containing
25 \&a list of atom numbers and three force constants for the
26 \&X, Y and Z direction. A single isotropic force constant may
27 \&be given on the command line instead of three components.
30 \&WARNING: position restraints only work for the one molecule at a time.
31 \&Position restraints are interactions within molecules, therefore
32 \&they should be included within the correct \fB [ moleculetype ]\fR
33 \&block in the topology. Since the atom numbers in every moleculetype
34 \&in the topology start at 1 and the numbers in the input file for
35 \&genpr number consecutively from 1, genpr will only produce a useful
36 \&file for the first molecule.
39 \&The \-of option produces an index file that can be used for
40 \&freezing atoms. In this case the input file must be a pdb file.
43 \&With the \fB \-disre\fR option half a matrix of distance restraints
44 \&is generated instead of position restraints. With this matrix, that
45 \&one typically would apply to C\-alpha atoms in a protein, one can
46 \&maintain the overall conformation of a protein without tieing it to
47 \&a specific position (as with position restraints).
51 Structure file: gro g96 pdb tpr etc.
53 .BI "\-n" " index.ndx"
57 .BI "\-o" " posre.itp"
59 Include file for topology
61 .BI "\-of" " freeze.ndx"
67 Print help info and quit
69 .BI "\-[no]version" "no "
70 Print version info and quit
72 .BI "\-nice" " int" " 0"
75 .BI "\-fc" " vector" " 1000 1000 1000"
76 force constants (kJ mol\-1 nm\-2)
78 .BI "\-freeze" " real" " 0 "
79 if the \-of option or this one is given an index file will be written containing atom numbers of all atoms that have a B\-factor less than the level given here
81 .BI "\-[no]disre" "no "
82 Generate a distance restraint matrix for all the atoms in index
84 .BI "\-disre_dist" " real" " 0.1 "
85 Distance range around the actual distance for generating distance restraints
87 .BI "\-disre_frac" " real" " 0 "
88 Fraction of distance to be used as interval rather than a fixed distance. If the fraction of the distance that you specify here is less than the distance given in the previous option, that one is used instead.
90 .BI "\-disre_up2" " real" " 1 "
91 Distance between upper bound for distance restraints, and the distance at which the force becomes constant (see manual)
93 .BI "\-cutoff" " real" " \-1 "
94 Only generate distance restraints for atoms pairs within cutoff (nm)
96 .BI "\-[no]constr" "no "
97 Generate a constraint matrix rather than distance restraints. Constraints of type 2 will be generated that do generate exclusions.
102 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.