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[WIP] add support for relative binding free energies #1219

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[WIP] add support for relative binding free energies #1219

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Commits on Oct 4, 2019

  1. add support for relative binding free energy

    Ana Silveira committed Oct 4, 2019
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Commits on Oct 8, 2019

  1. change logic for determining if it is a relative system

    Ana Silveira committed Oct 8, 2019
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  2. some fixes

    Ana Silveira committed Oct 8, 2019
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Commits on Oct 9, 2019

  1. use a function for determining if it is ligand-ligand restraint

    Ana Silveira committed Oct 9, 2019
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Commits on Apr 2, 2020

  1. Merge branch 'master' into rocsalt

    Ana Silveira committed Apr 2, 2020
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Commits on Apr 3, 2020

  1. Preparing RMSD and Boresch restraints for relative free energies

    Ana Silveira committed Apr 3, 2020
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Commits on Apr 4, 2020

  1. multiple alchemical regions in ExperimentBuilder._generate_auto_state… 

    …_parameters
    Ana Silveira committed Apr 4, 2020
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Commits on Apr 7, 2020

  1. determine alchemical counterions for relative free energy calculations 

    determine alchemical atoms for the solvent phase
    Ana Silveira committed Apr 7, 2020
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Commits on Apr 27, 2020

  1. revert changes in ExperimentBuilder._generate_auto_state_parameters 

    change alchemical region setup
    Ana Silveira committed Apr 27, 2020
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