The option of batch minimization for multiple structure files and the choice to minimize individual substructures makes it easy to get the results you want fast. You can even add and delete hydrogens and lone pairs with the touch of a button. Unrestricted Hartree-Fock pi calculations for conjugated systems provide unparalleled accuracy for molecular mechanics calculations of open shell species. Standard RHF pi calculation can be used to model closed shell species containing C, N, and O. Also, specific aromatic carbon types provide excellent aromatic geometries without pi calculations. Additionally the MM3 and MMFF94 force fields are included with all the currently published parameters.
Parameters are available for all transition metals.
Hydrogen bonding calculations using angle dependence as well as distance dependence is included explicitly in the MMX force field. Specific hydrogens can be marked as participating in hydrogen bonding or not. You can add bond angles, bond lengths, torsion constants and dipole information by creating an easily readable constants file. Charge surfaces, solid Van der Waals surfaces, water solvation surfaces are all displayed on the screen or they can be sent to a printer or plotter. Structure comparisons list complete difference information between two structures and allow overlapping structure display.