Save all acceptable structures as the run progresses, and restart previous searches. Filter structures prior to optimization by checking for close contacts and torsion angles that are similar to previously optimized structures, and after optimization for inversion of chiral centers. Following optimization, eliminate duplicate structures by comparing energies, torsion angles, and RMS fit residual errors, automatically taking account of equivalent atoms. Save full details of the search to a file. Structures can be read back in and put into HyperChem by simply selecting the structure of interest and executing a single command.
Display results in tables that can be copied into spreadsheets for further analysis.
Most of the methods were developed for and are primarily applicable to organic molecules. Molecular volumes, bounded by Van der Waals or solvent-accessible surfaces, using a grid method. Mass, using a straightforward method. Carry out batch calculations directly from spreadsheets supporting Windows Dynamic data Exchange, using the spreadsheet macro language. Send results to a results window, and save to a log file.