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New method for the OPLS OBC parameters #94

Merged
merged 17 commits into from
Nov 17, 2020
Merged

New method for the OPLS OBC parameters #94

merged 17 commits into from
Nov 17, 2020

Commits on Nov 3, 2020

  1. Add preliminar changes to support new OBC for OPLS implementation

    @martimunicoy
    martimunicoy committed Nov 3, 2020
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Commits on Nov 4, 2020

  1. Rename PDB files in data

    @martimunicoy
    martimunicoy committed Nov 4, 2020
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  2. Add missing PDB files in data

    @martimunicoy
    martimunicoy committed Nov 4, 2020
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  3. Temporary directories to avoid trash files

    @martimunicoy
    martimunicoy committed Nov 4, 2020
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Commits on Nov 6, 2020

  1. Merge branch 'devel' into OBC_for_OPLS

    @martimunicoy
    martimunicoy committed Nov 6, 2020
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  2. Merge branch 'devel' into OBC_for_OPLS

    @martimunicoy
    martimunicoy committed Nov 6, 2020
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Commits on Nov 9, 2020

  1. Add functions for OBC for OPLS

    @laumalo
    laumalo committed Nov 9, 2020
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Commits on Nov 10, 2020

  1. Fix errors and improved functions

    @laumalo
    laumalo committed Nov 10, 2020
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Commits on Nov 13, 2020

  1. Errors fix

    @laumalo
    laumalo committed Nov 13, 2020
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  2. Add tests

    @laumalo
    laumalo committed Nov 13, 2020
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  3. Minor error fixed

    @laumalo
    laumalo committed Nov 13, 2020
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  4. Update releasehistory.rst

    @laumalo
    laumalo committed Nov 13, 2020
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Commits on Nov 16, 2020

  1. Merge branch 'devel' into OBC_for_OPLS

    @martimunicoy
    martimunicoy committed Nov 16, 2020
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Commits on Nov 17, 2020

  1. Add tests for OBC implementation for OPLS

    @martimunicoy
    martimunicoy committed Nov 17, 2020
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  2. Store solvent parameters in floats not strings

    @martimunicoy
    martimunicoy committed Nov 17, 2020
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  3. Merge branch 'devel' into OBC_for_OPLS

    @martimunicoy
    martimunicoy committed Nov 17, 2020
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  4. Fix lgtm alert

    @martimunicoy
    martimunicoy committed Nov 17, 2020
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