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Commits on Oct 7, 2024

• fix identification of atoms with similar atomtypes

  colombarifm

  committedOct 7, 2024
  fdc0911

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• fix read/write PDB files

  colombarifm

  committedOct 7, 2024
  200f630

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Commits on Jan 2, 2024

• update copyright information

  colombarifm

  committedJan 2, 2024
  bd7990c

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• update copyright info

  colombarifm

  committedJan 2, 2024
  da69c5d

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• update mod_error_handling

  colombarifm

  committedJan 2, 2024
  4725fea

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• update mod_constants

  colombarifm

  committedJan 2, 2024
  1c4f352

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• update copyright

  colombarifm

  committedJan 2, 2024
  52b169b

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• update PDB format

  colombarifm

  committedJan 2, 2024
  4805452

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• update Changelog file

  colombarifm

  committedJan 2, 2024
  3a6a9f5

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• update CMakeLists.txt to enable openmp parallelization

  colombarifm

  committedJan 2, 2024
  494b219

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• fix format for PDB in/out files

  colombarifm

  committedJan 2, 2024
  8aebe88

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• add OMP parallelization on LJ+Coul energy calculation loops

  colombarifm

  committedJan 2, 2024
  21223d3

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• add TODO file

  colombarifm

  committedJan 2, 2024
  b6ba87b

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• update Changelog file

  colombarifm

  committedJan 2, 2024
  a6acbcd

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• update COPYRIGHT file

  colombarifm

  committedJan 2, 2024
  3e38176

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• add utils/run_xtb

  colombarifm

  committedJan 2, 2024
  b718388

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• add utils/read_from_xtb

  colombarifm

  committedJan 2, 2024
  9fbf3e8

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• update utils/run_path: revised code

  colombarifm

  committedJan 2, 2024
  4c9595b

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• Merge branch 'master' of https://github.com/colombarifm/themis

  colombarifm

  committedJan 2, 2024
  a6b4c3c

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• update utils/gmx2themis: add support to other FFs

  colombarifm

  committedJan 2, 2024
  7acb066

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Commits on Oct 22, 2023

• Update: add option plot

  aslozada

  authoredOct 22, 2023
  5f3fb90

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• Add an option for plotting

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  aslozada

  authoredOct 22, 2023
  a78b1c1

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Commits on Mar 19, 2023

• update utils/gmx2themis

  colombarifm

  committedMar 19, 2023
  6ee3718

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• update utils/run_path

  colombarifm

  committedMar 19, 2023
  2f86a10

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• update README.md

  colombarifm

  committedMar 19, 2023
  df46529

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• add recompiled libxdrfile.a

  colombarifm

  committedMar 19, 2023
  bbecd97

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• update changelog

  colombarifm

  committedMar 19, 2023
  5208672

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Commits on Jan 24, 2023

• update utils/

  colombarifm

  committedJan 24, 2023
  e906ae0

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• examples/ dir added

  colombarifm

  committedJan 24, 2023
  c641d7b

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• update date info

  colombarifm

  committedJan 24, 2023
  777cff2

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Commits on Jul 20, 2022

• revised calls to file_type

  colombarifm

  committedJul 20, 2022
  9a03b27

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Commits on Jul 13, 2022

• Modify the date of copyright

  colombarifm

  committedJul 13, 2022
  501aa71

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• update utils/run_xtb

  colombarifm

  committedJul 13, 2022
  dda6803

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Commits on Jul 12, 2022

• update flags for INPUT file

  colombarifm

  committedJul 12, 2022
  ec9bc66

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• add support to PDB files

  colombarifm

  committedJul 12, 2022
  0dd2796

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