KinBot
KinBot 2.0 is a complex workflow software written in Python that carries out many of the tasks that enables the automatic calculation of pressure- and temperature-dependent rate coefficients for multiwell systems. KinBot communicates with third-party quantum chemistry packages via the Atomic Simulation Environment (ASE, https://wiki.fysik.dtu.dk/ase/) interface to have maximum flexibility.
ECC is currently adding reaction families that happen on catalytic solid surfaces and integrating Sella into the workflow.
Software Application
Documentation
CCS Contributor(s)
Software Contributions Supported by CCS award
ECC is currently adding reaction families that happen on catalytic solid surfaces and integrating Sella into the workflow with support from CCS.
Summary
KinBot 2.0 is a complex workflow software written in Python that carries out many of the tasks that enables the automatic calculation of pressure- and temperature-dependent rate coefficients for multiwell systems.