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