Output of Simulated Annealing

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Output of Simulated Annealing

       The output file contains information on:
1) the starting structure
2) volume per atom
2) the connectivity
3) the internal and external DOFs
4) the refined parameters by SA
5) information about each SA run
6) the summary of all the SA runs
7) the selected structure
       At the end of each run the structure coordinates are saved in CIF file with name created by project name with suffix _best1,_best2, ... (e.g. paracetamol_best1.cif is the best solution, paracetamol_best2.cif is the second best solution, etc.). The order number in the name represents the position in the list of structures ordered according to the cost function.

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