Open3DGRID Publisher's description
from Paolo Tosco
Open3DGRID is an open-source software aimed at high-throughput generation of molecular interaction fields (MIFs).
Open3DGRID is an open-source software aimed at high-throughput generation of molecular interaction fields (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).
High computational performance is attained through implementation of parallelized algorithms for MIF generation.
Most prominent features in Open3DGRID include:
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:В· Added support to TURBOMOLE for QM calculations to the calc_field and prepare commands
System Requirements:No special requirements.
Program Release Status: Major Update
Program Install Support: Install and Uninstall