GridMol2.0: Implementation and application of linear‐scale quantum mechanics methods and molecular visualization

Abstract

AbstractGridMol is a “one‐stop” platform for molecular structure building, scientific computing, and molecular visualization aided by a high‐performance computing environment. GridMol version 2.0 introduces two unique features: the first is fragment‐based linear‐scaling quantum chemistry methods, such as molecular fractionation with conjugate caps and fragment molecular orbital methods; the second is that GridMol enables users to visualize molecular geometries along a geometry optimization and an intrinsic reaction coordinate calculation. Compared with version 1.0, fragment‐based linear‐scaling quantum chemistry methods implemented in GridMol version 2.0 can be used as a useful tool for performing quantum calculations for large molecular systems to explore the mechanisms involved in protein‐ligand or targeted drug interactions.