This is the command xplor2gmx that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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.
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