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Ring Polymer Molecular Dynamics and Rate Constant Calculations on Black-Box Potential Energy Surfaces
Welcome to the Caracal Wiki! This pages (hopefully) explain everything you need to be come a real Caracal professional! Do you need a easy-to-handle program for the calculation of reaction rate constants or several other molecular dynamics applications using RPMD? Caracal might be the ideal place for you!
For a short overview and the installation instructions, go to:
For detailed tutorials for all included programs and calculation types, visit one of the following pages:
More details concerning theory and implemented algorithms can be found in the Caracal paper.