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Sang nanoparticle #286

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Sang nanoparticle #286

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Commits on Nov 29, 2022

  1. added PCBM-fullerene generation code with the polyply branch

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    Shtkddud123 committed Nov 29, 2022
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  2. added PCBM-fullerene generation code with the polyply branch

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    Shtkddud123 committed Nov 29, 2022
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Commits on Jan 5, 2023

  1. updated much of the functions as required - further changes to be made

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    Shtkddud123 committed Jan 5, 2023
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  2. added new functionalities to ensure gro files are correctly generated

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    Shtkddud123 committed Jan 5, 2023
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  3. removed some datetime libraries not being utilized

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    Shtkddud123 committed Jan 5, 2023
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Commits on Jan 14, 2023

  1. removed . files that are too large!

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    Shtkddud123 committed Jan 14, 2023
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Commits on Jan 15, 2023

  1. removed notebook

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    Shtkddud123 committed Jan 15, 2023
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Commits on Jan 28, 2023

  1. rebased and forced push

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    Shtkddud123 committed Jan 28, 2023
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  2. rebased and forced push

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    Shtkddud123 committed Jan 28, 2023
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  3. added basic lattice generator

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    Shtkddud123 committed Jan 28, 2023
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Commits on Jan 29, 2023

  1. very basic gold lattice generation now works - but need to add in the… 

    … morse force field parameters with it
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    Shtkddud123 committed Jan 29, 2023
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Commits on Feb 2, 2023

  1. removed build

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    Shtkddud123 committed Feb 2, 2023
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Commits on Mar 3, 2023

  1. added new nanoparticle part

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    Shtkddud123 committed Mar 3, 2023
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Commits on Mar 30, 2023

  1. added additional ligand compatibility

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    Shtkddud123 committed Mar 30, 2023
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  2. removed some extraeous files

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    Shtkddud123 committed Mar 30, 2023
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  3. new

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    Shtkddud123 committed Mar 30, 2023
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  4. nearly fixed force field issue..

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    Shtkddud123 committed Mar 30, 2023
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Commits on Mar 31, 2023

  1. modified the bond adder to make it work

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    Shtkddud123 committed Mar 31, 2023
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  2. modified the bond adder to make it work

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    Shtkddud123 committed Mar 31, 2023
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  3. more progress - need to fix key issues

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    Shtkddud123 committed Mar 31, 2023
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Commits on Apr 2, 2023

  1. fixed more code

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    Shtkddud123 committed Apr 2, 2023
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Commits on Apr 5, 2023

  1. Added working model - checked that opls works

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    Shtkddud123 committed Apr 5, 2023
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Commits on Apr 9, 2023

  1. finally resolve some longstanding index issues. Also cleaned some code

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    Shtkddud123 committed Apr 9, 2023
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Commits on May 8, 2023

  1. new features added - but need to delete others!

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    Shtkddud123 committed May 8, 2023
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Commits on Jun 6, 2023

  1. making PCBM NP

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    Shtkddud123 committed Jun 6, 2023
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Commits on Jun 17, 2023

  1. added PCBM model

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    Shtkddud123 committed Jun 17, 2023
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Commits on Jun 19, 2023

  1. A version of PCBM model working..

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    Shtkddud123 committed Jun 19, 2023
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Commits on Jun 20, 2023

  1. fixed the rotation matrix - should work now for both gold nanoparticl… 

    …e and PCBM
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    Shtkddud123 committed Jun 20, 2023
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Commits on Jun 22, 2023

  1. still need to fix smaller points, but overall in good shape. Now to w… 

    …ork on the AA PCBM example
    @Shtkddud123
    Shtkddud123 committed Jun 22, 2023
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  2. fixed weird issue with the PCBM ligand

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    Shtkddud123 committed Jun 22, 2023
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  3. changed some docstrings for the nps

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    Shtkddud123 committed Jun 22, 2023
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  4. removed code that were not required anymore

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    Shtkddud123 committed Jun 22, 2023
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  5. shorted some of the pattern recognition to a single function

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    Shtkddud123 committed Jun 22, 2023
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Commits on Jul 2, 2023

  1. Adding some new generic nanoparticle creation functions

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    Shtkddud123 committed Jul 2, 2023
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Commits on Jul 3, 2023

  1. fixing some inner ligands placement inside core

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    Shtkddud123 committed Jul 3, 2023
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Commits on Jul 4, 2023

  1. still not perfect but updated

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    Shtkddud123 committed Jul 4, 2023
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  2. progress on generic NP object

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    Shtkddud123 committed Jul 4, 2023
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Commits on Jul 6, 2023

  1. moved generic gold nanoparticle class to nanoparticle_generic

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    Shtkddud123 committed Jul 6, 2023
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Commits on Aug 4, 2023

  1. new

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    Shtkddud123 committed Aug 4, 2023
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Commits on Aug 15, 2023

  1. new

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    Shtkddud123 committed Aug 15, 2023
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Commits on Sep 4, 2023

  1. new

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    Shtkddud123 committed Sep 4, 2023
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Commits on Oct 13, 2023

  1. updated nanoparticle generic

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    Shtkddud123 committed Oct 13, 2023
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Commits on Oct 14, 2023

  1. made more modifications

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    Shtkddud123 committed Oct 14, 2023
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  2. updated

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    Shtkddud123 committed Oct 14, 2023
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Commits on Oct 15, 2023

  1. added python 2 function

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    Shtkddud123 committed Oct 15, 2023
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  2. fixed more parts

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    Shtkddud123 committed Oct 15, 2023
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Commits on Oct 16, 2023

  1. fixed itp issue again

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    Shtkddud123 committed Oct 16, 2023
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Commits on Oct 21, 2023

  1. modified the artificial core generation code

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    Shtkddud123 committed Oct 21, 2023
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Commits on Oct 29, 2023

  1. fix: more changes

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    Shtkddud123 committed Oct 29, 2023
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Commits on Nov 6, 2023

  1. added martini3 small molecules to work with articifical NPs

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    Shtkddud123 committed Nov 6, 2023
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Commits on Dec 5, 2023

  1. new: added new modules

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    Shtkddud123 committed Dec 5, 2023
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Commits on Jan 8, 2024

  1. fixed weird issue

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    Shtkddud123 committed Jan 8, 2024
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  2. corrected bond generator

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    Shtkddud123 committed Jan 8, 2024
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Commits on Jan 10, 2024

  1. new

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    Shtkddud123 committed Jan 10, 2024
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