Element 3d mac catalina9/9/2023 ![]() ![]() Smart selection of potentials, based on bonding environment: requires no additional user input. ![]() Force field approach, using parameterised potentials (MM3 where possible, otherwise UFF).Provides energy minimization for new H positions, leaving the remainder of the molecule unchanged - hence ideal for adding H atoms to an "X-Ray Structure". Option to relax a selected group of atoms, independently of the rest of the structure: ideal for working with extended, macro-molecular structures.Use the Relax Molecule command to optimize your molecule, via a sophisticated Monte-Carlo algorithm that takes into account the existing bonding, and auto-identifies carbon hydridisation. ![]()
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