Python-Postdoc

Python scripts that I have used recurrently during my postdoc positions.

It is very likely that small modifications were needed depending on the names or formats of files and the software used.

If you find a major issue, please contact me as soon as possible at martin.calvelo@gmail.com.

This repository is organized depending on the project or software:

1. ABlina_postdoc: Analysis and Data Analysis of ABlina database (Xunta de Galicia Postdoctoral Fellowship at ITQB).
2. MD_CPs: Creation of a topology for CG simulations of Cyclic Peptides. Juan R. Granja's Group.
3. QM_Gaussian: Reaction mechanism. Collaboration with Mascareñas and Fernando's group.
4. QM-MM_CP2K: Creation of hybrid QM/MM topology used during my postdoc in Carme Rovira's group. Scripts for printing Free energy surface (and others) as well.
5. Clustering_gangliosides: Cluster analysis of gangliosides (GM1 and GM2) in a lipid bilayer.