QbicsΒΆ
Qbics is a computational chemistry and biology program for multiscale simulations. More advanced theoretical and computational methods are demanded as systems interested in chemical and biological studies are becoming increasingly complicated. Therefore, Qbics has been developed to contain both state-of-the-art quantum mechanics (QM) and molecular mechanics (MM) method, and more importantly, QM/MM approach. All the 3 Hamiltonians can be used to perform energy calculations, geometry optimizations, molecular dynamic simulations, conformation searches, and many fantastic things!
Qbics-MolStar is a modern web-based, open-source toolkit for edit and visualization of molecules, trajectories, and wavefunctions. It can almost read all the chemical data`` formats, and support all the popular visualization methods. It can build molecules from scratch, SMILES, or even an image. It can export any types of molecular structures, animation of trajectories and vibrations. It can also visualize electronic structures and do some wavefunction analysis.
pdbtop is a light-weighted but powerful program for preparing biomolecules and ligands for computational chemical simulations (including MM and QM/MM) using Qbics.