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Commits on Nov 22, 2024

• Bugfix

  mircodaniel

  committed
  ec3bb37

Commits on Nov 20, 2024

• Code cleaning

  mircodaniel

  committed
  f2c1359

Commits on Nov 19, 2024

• Intermolecular Energy calculation for OPLS-AA (LIGPARGEN)

  mircodaniel

  committed
  dc4d6a5

Commits on Nov 18, 2024

• Bugfixes

  mircodaniel

  committed
  a7f2119

Commits on Nov 17, 2024

• makeArcFile()

  mircodaniel

  committed
  de16966

Commits on Nov 16, 2024

• Calculation of LJ- & Coulomb-Potential

  mircodaniel

  committed
  95a5e66

Commits on Nov 15, 2024

• Calculation of Coulomb- & LJ-Potential

  mircodaniel

  committed
  a2078fd

Commits on Nov 14, 2024

• Prep. LJ- and Coulomb-Potential calculation

  mircodaniel

  committed
  cb42a43

Commits on Nov 13, 2024

• Create MoleculeRecord.java

  mircodaniel

  committed
  57c01f8

• Prep for calculation LJ- and Coulomb-Potential

  mircodaniel

  committed
  d581194

Commits on Nov 11, 2024

• Minor changes

  mircodaniel

  committed
  c9a6d46

Commits on Nov 6, 2024

• Minor changes

  mircodaniel

  committed
  6cd0100

Commits on Nov 4, 2024

• Renaming of some particles

  mircodaniel

  committed
  48d33f6

Commits on Oct 30, 2024

• Some finetuning; relocating methods

  mircodaniel

  committed
  6da5db7

Commits on Oct 26, 2024

• Performance improvement

  mircodaniel

  committed
  1f206c6

Commits on Oct 25, 2024

• minor change

  mircodaniel

  committed
  d15f904

• .xyz and .prm datas from local LigParGen installation

  mircodaniel

  committed
  ea76145

Commits on Oct 23, 2024

• changes in .xyz files

  mircodaniel

  committed
  2a60508

Commits on Oct 21, 2024

• LFCR-Bug in some .xyz files

  mircodaniel

  committed
  4a345ce

Commits on Oct 18, 2024

• scanParticle and some bug fixes

  mircodaniel

  committed
  673cf33

Commits on Oct 17, 2024

• Minor bugfix

  mircodaniel

  committed
  3960c59

Commits on Oct 16, 2024

• Minor bugfixes

  mircodaniel

  committed
  248e332

Commits on Oct 14, 2024

• Renaming

  mircodaniel

  committed
  0dbcaeb

Commits on Oct 11, 2024

• Bugfix

  mircodaniel

  committed
  80e74e9

• DFT optimized structures

  mircodaniel

  committed
  7ba376a

Commits on Oct 9, 2024

• DFT optimized Molecules

  mircodaniel

  committed
  343eea9

Commits on Oct 7, 2024

• new .xyz files (DFT optimized)

  mircodaniel

  committed
  4db32c6

Commits on Oct 6, 2024

• Bugfixes

  mircodaniel

  committed
  e3448ad

Commits on Oct 4, 2024

• Minor Bugfix

  mircodaniel

  committed
  3c2ef94

Commits on Oct 3, 2024

• Bugfix: change \n to \r\n

  mircodaniel

  committed
  2517d1d

Commits on Oct 2, 2024

• Bugfixes

  mircodaniel

  committed
  ab40555

Commits on Sep 29, 2024

• Minor changes

  mircodaniel

  committed
  52a0b52

Commits on Sep 27, 2024

• New data for PhNH2 and PhOH

  mircodaniel

  committed
  1c40abd

Commits on Sep 24, 2024

• changeAtomtype

  mircodaniel

  committed
  241ba08

Commits on Sep 23, 2024

• .prm files from LigParGen

  mircodaniel

  committed
  6ac11e4

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