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Molecular Modeling Capabilities

  • Draw in 3-D structures
  • Optimize structures with MM2, MOLY, or MOPAC
  • Find global minima with Conformational analysis or Quick MM2
  • Display as wire frame, dot surface or shaded spheres
  • Rotate in real time
  • Calculate over 100 chemical properties from structures
  • Semi-empirical quantum chemistry with MOPAC (v. 6) or CNDO
  • Create chemical databases with structures and calculated properties
  • Create QSAR databases automatically by adding substituents to substructures with substituent values from the literature
  • Create web pages automatically including rotating molecules.
  • Substructure searching of directories of molecules.
  • Reaction editor
  • Built-in connections to ChemSite's Amber minimizer and molecular display formats.

Database capabilities

  • Database viewing and editing capability.
  • Substructure, value and text searching of molecules in the database
  • Spreadsheet or single molecule views.
  • Connection to ChemSite allows viewing of molecules in MMP+ databases in ChemSite on the fly.
  • Reaction database capability.
  • Reads Microsoft ACCESS, Molecular Analysis Pro csv, tab-delimited text, MDL SD File, and XML formats.
  • Writes to Microsoft ACCESS, MAP csv, tab-delimited text, MDL SD File, XML, html web page, and Microsoft Excel formats.
  • Database size limited by available memory.
  • Sort by value.

All versions Include the industrial.mdb database of over 800 surfactants, solvents and industrial gasses.

Educational and Site Licenses available

Ask us about training for use of this program.

The ChemicaElectrica database can be viewed and added to with this program.

Order this program from our On-line Store.