Coevolution-driven constant pH MD Simulations of GPR68

Contains all files necessary to reproduce the MD simulations and analysis, along with the CV generation pipeline for the paper "Molecular basis of proton-sensing by G protein-coupled receptors"

The folder named "equilibration" contains all inputs and outputs generated during the equilibration phases, both with and without the cpH algorithm turned on.

The folder named "AWH_inputs" contains all inputs necessary to replicate the work for pH6 and pH7 conditions, including parameters and the output pullx.xvg files plotted in SI fig 14.

The folder named "CV_generation" contains all inputs and outputs generated during the CV generation procedure

The "Titration_results" folder contains the output lambda coordinates for both pH6 and pH7, along with a decision plot showing why we honed in on a specific subset of titratable residues. 

Finally, the source code for GROMACS containing the merged versions of cpH and modern transformation pull coordinate and AWH code is contained in the "cpH_transformation_GROMACS" folder.