csg_dump cannot read pdb
junghans opened this issue · comments
Christoph Junghans commented
From https://groups.google.com/d/msg/votca/ldn3dPtJ9Lg/f0XKIrWDBAAJ
$ csg_dump --top viton4_10_20_pcff_1.data.mapx.new_v5.pdb
an error occurred:
Misformated pdb file in atom line # 0
the correct pdb file format requires 80 characters in width. Furthermore,
to read the topology in from a .pdb file the following attributes must be
specified:
Atom Name, Residue Name, Residue Number, x, y, z, charge (optional)
Christoph Junghans commented
Apparently we read the atomtype from the wrong column, see: https://groups.google.com/d/msg/votca/ldn3dPtJ9Lg/ahMJdqElBQAJ
Christoph Junghans commented
@JensWehner can you have a look at this?
Joshua S Brown commented
@junghans does this need to be fixed in development of stable?
Christoph Junghans commented
I would fix it in stable if possible.