- bullseye 2020.6-2
- testing 2022.5-2
- unstable 2022.5-2
- experimental 2023.1-1
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 correct atom numbers.
SEE ALSO¶
gromacs(7)
13 Oct 2008 | GROMACS suite, Version 4.0 |