This class creates needed shell files for running the simulation using GROMACS.
Simulation master folder link
Simulation box folder link
Cluster information dictionary
Job dictionary
Box label
Box structure dictionary
Methods
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Create analyse job files for poreana. |
Create equilibration simulation shells for * min for energy minimization * nvt for temperature equilibration * npt for pressure equilibration |
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Create simulation job files. |
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Generate structure files and shells. |