xplor2gmx - Convert XPLOR distance restraints to Gromacs format
xplor2gmx (residue offset) input.pdb
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.
xplor2gmx.pl 33 conf.pdb < restraints.dat > disre.itp
requires two command line options: first, the residue offset
(integer); second, the .pdb filename. The pdb file must have correct atom