Hello,
I am trying to read an XTC file generated by GROMACS with no luck.
>From the command line,
obabel path/totraj.xtc -O test.pdb
results in
*** Open Babel Warning in OpenBabel::XTCFormat::ReadMolecule
> Error: number of atoms in the trajectory (X) doesn't match the number of
> atoms in the supplied molecule (0).
> 0 molecules converted
where X is the actual number of atoms in the molecules of the trajectory (I
tried two different trajectory with no luck).
It also does not work using code (which is the way I would like it to work,
using the command line above was just a test):
OBConversion conversion = new OBConversion();
> conversion.SetInFormat("xtc");
> OBMol molecule = new OBMol();
> conversion.ReadFile(molecule, "path/to/traj.xtc");
> System.out.println(molecule.NumConformers()); // Prints 0, should print
> 1001 according to gmxcheck -f path/to/traj.xtc
>
Regards,
Martin.
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