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 correct atom numbers.

SEE ALSO

       gromacs(7)

GROMACS suite, Version 4.0                         13 Oct 2008                                      xplor2gmx(1)