This is a python code for calculating bending modulus (Kc) of a membrane.
Try to look at file Kc.cfg for parameter configuration.
Try to look at file Kc.ipynb for step-by-step running and changing the algorithm. Versions of Kc calculation are generated from this python notebook file.
Try to look at folder ref/ for references and documents.
Any Kc_new_ver?.py or Kc.ipynb can be used for Kc calculation. Remember to setup Kc.cfg before running!
Input requires files .tpr and .xtc that can be conventionally obtained from GROMACS. Besides, file dictionary.dat defines tilt vector for molecule types.
Output is stored in file Kc.log. In addition, there are some figures and other log files that can be easily obtained by changing the code a little bit!
Because of the large sizes of .tpr and .xtc, these files are not uploaded here!
Important paper: "Calculating the Bending Modulus for Multicomponent Lipid Membranes in Different Thermodynamic Phases".