----------------------- PyRETS Source FIle Section ------------------------------------- Here you can find the some of the source files that can be used to reproduce the paper results. Please note that some studies might have used a wider set of initialization strategies (and or restarts) to improve the sampling efficiency. We here aim to provide a functional example that should results in the same findings as reported in the paper, at the net of the computed error bar. The simulations have been generated with the RETIS method, with the TISMOL program: To run the simulation, you simply should type (once you have all the required program installed, e.g. CP2K and gfortran): ./TISMOL.exe You might notice a rather complex structure of the inputs. That is exactly why we develop PyRETIS. NOTE: Some keywords in the input.TISMOL file might be uncompatible between TISMOL and PyRETIS. We do not loger support TISMOL. If you want to reproduce the study, we will be glad to help you to make the necessary changes to these files to be used with PyRETIS. You are free to donwload and use the files included in this fodler. If you do and you find these helpfull for your research, kinldy cite us.