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1. Native-contacts-determination-from-MD Native-contacts-determination-from-MD Public

   We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU approach (http://pomalab.ippt.pan.pl/GoContactMap/).

   Tcl 16 1

2. FEL-for-well-defined-collective-variables-in-CG-models FEL-for-well-defined-collective-variables-in-CG-models Public

   Jupyter Notebook 1

3. Calculation-of-Native-Contacts-with-Enlarged-VDW-Radii-using-GPU-Acceleration Calculation-of-Native-Contacts-with-Enlarged-VDW-Radii-using-GPU-Acceleration Public

   This repository provides a GPU-accelerated algorithm for computing native contacts across all frames of a molecular dynamics trajectory. The calculation is based on enlarged van der Waals (VDW) rad…

   Python

4. ContactFreq ContactFreq Public

   We provide a set of scripts to calculate high frequency native contacts from a MD trayectories.

   Python 1

5. fix_SS fix_SS Public

   Scripts to fix SS (disulfide bonds) fater backmapping a CG structure.

   Python

6. ContactMapGenerator ContactMapGenerator Public

   We are implementing a new version of the Contact Map Generator for GPU processing.

   C