SZYBKI 1.3.2

Bug fixes

  • A bug which occasionally caused errors in fixing a subset of atoms, was fixed.

  • When using PVM, Szybki now runs a mechanism for checking versions used by master and slaves. This mechanism prevents the situation of different versions of Szybki running on the master and slaves.

  • Molecules containing atoms for which MMFF types are not properly typed are not processed. In previous versions attempts were made to assign for such atom the closest MMFF type, however this procedure almost always lead to errors. This situation occurred for example in the case of bad pdb files. For proteins, better diagnostics (residue name and number, atom name) are included as output.

  • Reading protein data in .oeb binary format containing additional untagged information (FRED receptor files) is allowed. Until now using such a file in pvm mode caused a fatal error.