SYNOPSIS

xplor2gmx (residue offset) input.pdb

DESCRIPTION

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.