CAST: A new program package for the accurate characterization of large and flexible molecular systems. Issue 24 (23rd July 2014)

• Record Type: Journal Article
• Authors: Grebner, Christoph; Becker, Johannes; Weber, Daniel; Bellinger, Daniel; Tafipolski, Maxim; Brückner, Charlotte; Engels, Bernd
• Is Part Of: Journal of computational chemistry. Volume 35:Issue 24(2014)
• Page Start: 1801
• Page End: 1807
• Publication Date: 2014-07-23
• Subjects: computer program -- MOPAC -- TeraChem -- global optimization -- conformational analysis -- free energy -- solvation; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23687
• Languages: English
• ISSNs: 0192-8651

Abstract

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. © 2014 Wiley Periodicals, Inc. Abstract : 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.