This is an input file writer conducting molecular dynamics and Monte Carlo simulations in CP2K. For more information please visit https://cssi-cp2k.readthedocs.io/en/latest/index.html.
Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.
This is an input file writer conducting molecular dynamics and Monte Carlo simulations in CP2K. For more information please visit https://cssi-cp2k.readthedocs.io/en/latest/index.html.
Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.