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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