Home

_{^{(Logo reprinted with permission from https://doi.org/10.1021/acs.jctc.3c00568. Copyright 2023 American Chemical Society.)}}

Caracal Wiki

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:

• General Information
• Installation
• Program Handling

For detailed tutorials for all included programs and calculation types, visit one of the following pages:

• qmdffgen
• evbopt
• poly_qmdff
• explore
• dynamic
• calc_rate
• black_box

More details concerning theory and implemented algorithms can be found in the Caracal paper.