MODELLER 8v1

MODELLER is used for homology or comparative modeling of protein three-dimensional structures. The user provides an alignment of a sequence to be modeled with known related structures and MODELLER automatically calculates a model containing all non-hydrogen atoms.
MODELLER implements comparative protein structure modeling by satisfaction of spatial restraints, and can perform many additional tasks, including de novo modeling of loops in protein structures, optimization of various models of protein structure with respect to a flexibly defined objective function, multiple alignment of protein sequences and/or structures, clustering, searching of sequence databases, comparison of protein structures, etc.
Note: In order to use the program you need to register first.
Enhancements:
- Removal of limits on the number of pseudo atoms, segments, the length of file names and most other strings, and the number of parameters in parameter files.
- Removal of the read_restyp() command. To read a user-defined residue type file, set restyp_lib_file when creating an environ object.
- Bug fix: the correct VDW radii (as selected by topology.submodel) are now used for PSA calculations (previously the all-hydrogen radii were used in all cases).
- Improved error handling: almost all errors should be recoverable now (using the standard Python exception handling mechanism) and incorrect input should trigger an error rather than causing Modeller to crash (please report any crashes as bugs to the developers).
- SALIGN bug fixes, improved binning of access classes.
- Modeller scripts are now more like real Python scripts; the PYTHONPATH environment variable is honored, and additional command line arguments can be given to your scripts (accessible as sys.argv).
- Bug fix for alignment.segment_matching(): correct alignment scores are now written.
- Support for AMD64 and EM64T (Opteron/Xeon64) Linux machines.
- DOPE model assessment now returns only the DOPE energy itself by default, ignoring other energy terms.
- Bug fix for model.restraints.pick() when used with absolute position restraints; always allow 1-atom restraints to pass the residue_span_range check.