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xplor2gmx - Online in the Cloud

Run xplor2gmx in OnWorks free hosting provider over Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

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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