| xplor2gmx(1) | General Commands Manual | xplor2gmx(1) |
xplor2gmx - Convert XPLOR distance restraints to Gromacs format
xplor2gmx (residue offset) input.pdb
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.
xplor2gmx.pl 33 conf.pdb < restraints.dat > disre.itp
xplor2gmx requires two command line options: first, the residue offset (integer); second, the .pdb filename. The pdb file must have correct atom numbers.
| 13 Oct 2008 | GROMACS suite, Version 4.0 |