NAME¶

genrestr - generates position restraints or distance restraints for index groups VERSION 4.5.4-dev-20110404-bc5695c

SYNOPSIS¶

genrestr -f conf.gro -n index.ndx -o posre.itp -of freeze.ndx -[no]h -[no]version -nice int -fc vector -freeze real -[no]disre -disre_dist real -disre_frac real -disre_up2 real -cutoff real -[no]constr

DESCRIPTION¶

genrestr produces an include file for a topology containing a list of atom numbers and three force constants for the x-, y-, and z-direction. A single isotropic force constant may be given on the command line instead of three components. WARNING: position restraints only work for the one molecule at a time. Position restraints are interactions within molecules, therefore they should be included within the correct [ moleculetype ] block in the topology. Since the atom numbers in every moleculetype in the topology start at 1 and the numbers in the input file for genrestr number consecutively from 1, genrestr will only produce a useful file for the first molecule. The -of option produces an index file that can be used for freezing atoms. In this case, the input file must be a .pdb file. With the -disre option, half a matrix of distance restraints is generated instead of position restraints. With this matrix, that one typically would apply to Calpha atoms in a protein, one can maintain the overall conformation of a protein without tieing it to a specific position (as with position restraints).

FILES¶

-f conf.gro Input
Structure file: gro g96 pdb tpr etc. -n index.ndx Input, Opt.
Index file -o posre.itp Output
Include file for topology -of freeze.ndx Output, Opt.
Index file

OTHER OPTIONS¶

-[no]hno
Print help info and quit -[no]versionno
Print version info and quit -nice int 0
Set the nicelevel -fc vector 1000 1000 1000
force constants (kJ/mol nm2) -freeze real 0
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 -[no]disreno
Generate a distance restraint matrix for all the atoms in index -disre_dist real 0.1
Distance range around the actual distance for generating distance restraints -disre_frac real 0
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. -disre_up2 real 1
Distance between upper bound for distance restraints, and the distance at which the force becomes constant (see manual) -cutoff real -1
Only generate distance restraints for atoms pairs within cutoff (nm) -[no]constrno
Generate a constraint matrix rather than distance restraints. Constraints of type 2 will be generated that do generate exclusions.

SEE ALSO¶

gromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>.