xplor2gmx(1) General Commands Manual xplor2gmx(1)
NAME
xplor2gmx - Convert XPLOR distance restraints to Gromacs format
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 cor-
rect atom numbers.
SEE ALSO
gromacs(7)
GROMACS suite, Version 4.0 13 Oct 2008 xplor2gmx(1)
