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@@ -23,17 +23,17 @@ MISPR is a free, open-source software for executing, managing, and storing compu
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## Workflows
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MISPR provides several pre-defined workflows for both Gaussian (DFT) and LAMMPS (MD) calculations:
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MISPR provides several pre-defined workflows:
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### DFT (Gaussian) Workflows
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### DFT ([Gaussian][gaussian]) Workflows
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-**ESP**: Electrostatic partial charges calculations for charge fitting
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-**NMR**: Nuclear magnetic resonance chemical shift predictions
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-**BDE**: Bond dissociation energy calculations
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-**BE**: Binding energy calculations
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-**IP_EA**: Redox potential calculations; methods supported include HOMO/LUMO, vertical IP/EA, adiabatic IP/EA, and sequential PCET; electron transfer calculations can be performed via single-step or multi-step pathways
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### MD (LAMMPS) Workflows
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### MD ([LAMMPS][lammps]) Workflows
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A standard workflow for performing classical MD simulations of liquid solutions and subsequently deriving various structural and dynamical properties. The default operations run as follows:
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