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3. Understanding MCCE program

3.1. File flow chart of MCCE program

Figure 1. File flow of the mcce program. Files required and written out by the program are illustrated in this chart. Step 1 is file formatting, step 2 is rotamer making, step 3 calculates energy look-up table, and step 4 is Monte Carlo sampling of of conformers at each pH and Eh. MCCE program can run any steps providing the prerequisite files exist in the working directory. This file flow chart shows the file dependencies.

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