MCCE/Configuration

MCCE running configurations are stored in the local run.prm file. A typical configuration line in run.prm has three parts: configuration value, description and configuration keyword. For example: 4.0     Protein dielectric constant for DelPhi             (EPSILON_PROT) here 4.0 is the value read in by MCCE to define the dielectric constant for protein, (EPSILON_PROT) is the keyword that MCCE searches for the rest of the line is the description The parentheses around the keyword is required, and the keyword is case sensitive

There are three files in the MCCE installed directory that has predefined configurations for different levels of calculation. Copy the most suitable one into local running directory and rename it to run.prm is recommended for setting up a new calculation.