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This is the foldre where I'll try to keep all my python script organized. I'll also try to keep in this readme a list of the script and their use. Reweight.py This script is used to reweight the probability of a structure by caclulting the difference in solvation free energy between the model used and SEA FF_devel.py This script is used to develp a FF using solvation free energy as target. It uses SEA to caclualte the solvation free energy of a series of model inside a given range of parameter (in 1st implementation it scans a range of +- 10% sigma and +- 10% charge) PerAtomDG.py It calulates the average per atom contribution to the solvation free energy of a molecule in a given traj (need to have a trj of only the molecule). It uses the old SEA CalcDipMom.py it outputs the average dipole moment of a molecule in a give trj. It is smart enough to read a top file for the charges.
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A collection of my python script
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