All three AFIR algorithms, Multi-Component (MC-AFIR), Double-Sphere (DS-AFIR), and Single-Component (SC-AFIR) are available in this release.
All three AFIR algorithms, Multi-Component (MC-AFIR), Double-Sphere (DS-AFIR), and Single-Component (SC-AFIR) are available in this release.
Rate Constant Matrix Construction (RCMC) for kinetic analysis and (forward) kinetic simulation and large-scale parallelization of SC-AFIR are available in this release.
Rate Constant Matrix Construction (RCMC) for kinetic analysis and (forward) kinetic simulation and large-scale parallelization of SC-AFIR are available in this release.
Backward on-the-fly kinetic simulation combining RCMC with SC-AFIR and custom control of path selection in SC-AFIR are available in this release.
Backward on-the-fly kinetic simulation combining RCMC with SC-AFIR and custom control of path selection in SC-AFIR are available in this release.
Performance when using fast methods, such as semi-empirical methods and machine-learning potentials, has been significantly improved in this release.
Performance when using fast methods, such as semi-empirical methods and machine-learning potentials, has been significantly improved in this release.
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Please click here to purchase a GRRM17 license, click here to purchase GRRM20 and click here GRRM23 licenses.
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