This folder contains the main codes for the research model for simulation. It consists of three systems:
- Umbrella simultations of two simple peptide:
- beta hairpin
- alpha helix
- Passage of ions through a channel.
Unfortunately, only the data for electric data is self contained. The umbrella simulation requires lots of files that are not available anymore. The script electric/mine.ipynb is the only one needed for that part. It computes the conductance and the flow of ion starting from fortran script that were given to us