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CAST: A new program package for the accurate characterization of large and flexible molecular systems
Author(s) -
Grebner Christoph,
Becker Johannes,
Weber Daniel,
Bellinger Daniel,
Tafipolski Maxim,
Brückner Charlotte,
Engels Bernd
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23687
Subject(s) - maxima and minima , computer science , computational science , free energy perturbation , computation , monte carlo method , molecular dynamics , force field (fiction) , energy minimization , computer graphics , perturbation theory (quantum mechanics) , density functional theory , minification , interface (matter) , ibm , message passing interface , graphics processing unit , macro , algorithm , computational chemistry , message passing , physics , parallel computing , computer graphics (images) , chemistry , materials science , nanotechnology , mathematics , artificial intelligence , mathematical analysis , maximum bubble pressure method , bubble , quantum mechanics , programming language , statistics
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.