An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks.

ABSTRACT: In this work, forcefield flexibility parameters were constructed and validated for more than 100 metal-organic frameworks (MOFs). We used atom typing to identify bond types, angle types, and dihedral types associated with bond stretches, angle bends, dihedral torsions, and other flexibility interactions. Our work used Manz's angle-bending and dihedral-torsion model potentials. For a crystal structure containing N _atoms in its unit cell, the number of independent flexibility interactions is 3(N _atoms - 1). Because the number of bonds, angles, and dihedrals is normally much larger than 3(N _atoms - 1), these internal coordinates are redundant. To reduce (but not eliminate) this redundancy, our protocol prunes dihedral types in a way that p

SUBMITTER: Ghanavati R 

PROVIDER: S-EPMC11258866 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature