xplor2gmx1
Convert xplor distance restraints to gromacs format
Usage
xplor2gmx (residue
offset)
input.pdb
Overview
xplor2gmx reads an XPLOR input file with distance restraint data as sometimes is found in the pdb database (http://www.pdb.org). From this input file dihedral restrints should be removed, such that only distance restraints are left. The script can handle ambiguous restraints. It converts the distance restraints to GROMACS format.
A restraints file (.dat) should be provided on STDIN, and a suitable output file (.itp) is sent to STDOUT.
Examples
xplor2gmx.pl 33 conf.pdb < restraints.dat > disre.itp
Options
xplor2gmx requires two command line options: first, the residue offset (integer); second, the .pdb filename. The pdb file must have correct atom numbers.
Releases
Unchanged in 8 releases since Debian 6.0 (Squeeze).