CAST: A new program package for the accurate characterization of large and flexible molecular systems

• Published in: Journal of computational chemistry Vol. 35; no. 24; pp. 1801 - 1807
• Main Authors: Grebner, Christoph, Becker, Johannes, Weber, Daniel, Bellinger, Daniel, Tafipolski, Maxim, Brückner, Charlotte, Engels, Bernd
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 15-09-2014; Wiley Subscription Services, Inc
• Subjects: Algorithms; Chemistry; computer program; Computer simulation; Conformational analysis; Density functional theory; Free energy; global optimization; Graphics processing units; Message passing; Molecular dynamics; Molecules; MOPAC; Optimization algorithms; Perturbation theory; solvation; TeraChem; MOPAC; free energy; solvation; computer program; TeraChem; conformational analysis; global optimization
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.23687

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. © 2014 Wiley Periodicals, Inc.
The program package Conformational Analysis and Search Tool (CAST) provides many approaches for the description of large and flexible (macro) molecules. For the determination of thermally accessible minima, it contains the standard approaches molecular dynamics or Monte Carlo and the new TabuSearch‐based global optimization routine. Reaction paths can be determined via nudged elastic band or PathOpt. Beside many standard force fields, CAST includes the SAPT‐FF force field. Interfaces to MOPAC and TeraChem are also available.