proteinphysiologylab/frustratometer repository overview

For those users that for any reason are not able to install frustratometeR in their systems, we have generated a docker container so they can use the tool by command line. Be aware that this will only be able to calculate frustration values but will not be able to use the functions that display figures in RStudio or execute PyMol externally.

1. Step: Install Docker: https://docs.docker.com/⁠

2. Run your docker: To calculate frustration for all PDBs that are contained in a specific folder in your computer, once docker is installed. You can download THIS BASH SCRIPT and execute it as a bash file in the following way:

sh frustra.sh PDB_FOLDER FrustrationMode LicenceModeller

Example: sh frustra.sh /Users/parra/Desktop/PDBs/test configurational XXXXXXXXXXXX

Since Modeller is an external tool that needs a licence to be used you have to provide its licence as the last parameter to run the script. Replace LicenceModeller with you valid Licence as the last parameter to use the docker script.

You also have to change FrustrationMode by one of the 3 frustration indexes: configurational, mutational or singleresidue.

Also you have to provide the Modeller Licence and replace LicenceModeller with the licence you get from Modeller.