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)