Third-party software¶
MMMx uses third-party software for tasks where well-tested solutions are already available in the form of executables. The executables must be on the Matlab path.
ATSAS¶
ATSAS is used for simulating and fitting small-angle scattering (SAXS and SANS)
curves in module EnsembleFit. The programs crysol and cryson from this package are accessed.
DSSP¶
If DSSP is present, MMMx can perform DSSP analysis upon loading PDB files. In version 1.0, this is of interest only for programmatic access. None of the current modules relies on DSSP secondary structure information.
HYDROPRO¶
HYDROPRO can be used for computing hydrodynamic radii as a pre-requisite for predicting paramagnetic relaxation enhancements (PREs) in module EnsembleFit. This is rather slow and usually, a simpler estimate incorprated into MMMx suffices.
MSMS¶
MSMS is used for computation of solvent-accessible surfaces in lipid-bilayer optimization in module Prepare.
SCWRL4¶
SCWRL4 is used for adding or modifying amino acid sidechains in module
Flex for loop modeling, in module Prepare for mutations, sidechain repair, and sidechain repacking,
and in module YasaraRefine for optional repacking before calling YASARA in order to repair serious clashes
that may upset YASARA. Download from the Dunbrack lab requires a license application for non-profit users. On Linux systems, the path to SCWRL4 must be specified explicitly.
This is realized in the Flex module by the scwrl4 keyword.
YASARA¶
YASARA structure is the core of module YasaraRefine. YASARA structure requires a paid license. In some cases, it is advisable to perform such refinement on the raw ensemble before using module EnsembleFit. As an alternative, the raw ensemble, which is a set of PDB files can be refined with external software. In many cases it is sufficient to refine the fitted ensemble.