MD Structure Preparation
In this example we are preparing a structure for molecular dynamics by assigning the most likely protonation state to all titrable sites.
In order to output this structure we need to add the argument structure_output
. Since we aren’t interested in calculating pKa values, we can speed up the simulation by setting ph
to the single pH value of the desired output structure.
structure = 4lzt.pdb # Input structure file name
ncpus = -1 # Number of processes (-1 for maximum allowed)
epsin = 15 # Dielectric constant of the protein
ionicstr = 0.1 # Ionic strength of the medium (M)
pbc_dimensions = 0 # PB periodic boundary conditions (0 for solvated proteins and 2 for lipidic systems)
sites = all # Titrate all available sites
output = pKas.out # pKa values output file
structure_output = out.pdb, 7, amber # Output structure with the most likely protonation state at a given pH value
# filename, pH value, force field ("gromos_cph", "amber")
pH = 7 # pH range
To run the simulation execute the following command:
python3 -m pypka parameters.dat