Calculate log K from the output files.
The log K calculation uses the following equation,
M+ + L- ----> ML K = [ML]/[ML+][L-]
. Therefore, it requires the user to provide output files for the Ligand (L-), the Complex (ML), and the Metal (M+).
The log K calculation uses the following equation,
M+ + L- ----> ML K = [ML]/[ML+][L-]
. Therefore, it requires the user to provide output files for the Ligand (L-), the Complex (ML), and the Metal (M+).