Continue the Calculation

To continue the calculation at some point, please follow the steps below,

Geometry optimizations (OPT)

Specify the current step of optimization in QM/MM parameters input files.
- For example: Start from optimized step2
```
 current_step=2
```
Make sure the enegy and forces file are in the base directory. In BFGS calculation, the bfgs_hessian.txt should also exist. The program will read the last enegies and forces to continue the calculation.
```
 base_directory/
 |-- oenergy.txt
 |-- oforces.txt
 |-- (bfgs_hessian.txt)
 ...
```
Run python gmx2qmmm.py to continue.

Relaxed Scan (SCAN)

Specify the current step of optimization in QM/MM parameters input files.
- For example: Linear scan atom1 and atom2 with 3 steps, and continue from scan step2 and optimized step3
```
 scan_step=2
 current_step=3
```

Make sure the enegy and forces file are in the base directory. In BFGS calculation, the bfgs_hessian.txt should also exist. The program will read the last enegies and forces to continue the calculation.

For example: Linear scan atom1 and atom2 with 3 steps, and continue from scan step2 and optimized step3

  base_directory/
  |-- oenergy_scanR1-2_1.txt (OPT energies in scan step 1)
  |-- oenergy_scanR1-2_2.txt (OPT energies in scan step 2)
  |-- oforces_scanR1-2_1.txt (OPT forces in scan step 1)
  |-- oforces_scanR1-2_2.txt (OPT forces in scan step 2)
  |-- (bfgs_hessian.txt)
  ...

Run python gmx2qmmm.py to continue.

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