title: CAST: a new program package for the accurate characterization of large and flexible molecular systems.
abstract: The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry-adapted perturbation theory-based force field is included. Semiempirical computations are possible through DFTB+ and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)-accelerated TeraChem program is available. The program is available on request.
authors: Julius-Maximilians-Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Straße 42, 97074, Würzburg, Germany.
authors: Christoph
authors: C
authors: Grebner
authors: Johannes
authors: J
authors: Becker
authors: Daniel
authors: D
authors: Weber
authors: Daniel
authors: D
authors: Bellinger
authors: Maxim
authors: M
authors: Tafipolski
authors: Charlotte
authors: C
authors: Brückner
authors: Bernd
authors: B
authors: Engels
keywords: MOPAC; TeraChem; computer program; conformational analysis; free energy; global optimization; solvation