Open3DGRID is an application designed for high-throughput generation of molecular interaction fields or MIFs.
Open3DGRID can generate steric potential, electron density and MM / QM electrostatic potential fields; furthermore, it can import GRIDKONT binary files produced by GRID and CoMFA / CoMSIA fields (exported from SYBYL with the aid of a small SPL script).
Here are some key features of "Open3DGRID":
· Seamless integration with OpenBabel, PyMOL, GAUSSIAN, FIREFLY, GAMESS-US, MOLDEN, Molecular Discovery GRID
· Multi-threaded computation of MIFs (both MM and QM); support for MMFF94 and GAFF force-fields with automated assignment of atom types to the imported molecular structures
· Human and machine-readable text output, integrated with 3D maps in several formats to allow visualization of results in PyMOL, MOE, Maestro and SYBYL
· User-friendly interface to all major QM packages (e.g. GAUSSIAN, FIREFLY, GAMESS-US, MOLDEN), allows calculation of QM electron density and electrostatic potential 3D maps from within Open3DGRID
· User-friendly interface to Molecular Discovery GRID to compute GRID MIFs from within Open3DGRID
What's New in This Release: [ read full changelog ]
· A bug in the import type=DEPENDENT keyword which caused an error message whenever attempting to import multiple dependent variables was fixed