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View Code? Open in Web Editor NEWWorkflow to calculate free energy of transfer for an alkane molecule between alkane and water phase.
License: BSD 3-Clause "New" or "Revised" License
Workflow to calculate free energy of transfer for an alkane molecule between alkane and water phase.
License: BSD 3-Clause "New" or "Revised" License
For the umbrella simulations we need to specify the path of the FF in the .mdp files, because we have to grompp on the cluster. This could also be done for the other calculations. Effectively this moves a hard coded path from topol.top to the mdp files. Strictly probably only necessary for full automation and for consistency between umbrella and rest of the simulation.
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