xplor2gmx(1) debian man page | unix.com

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)