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Commits on Oct 12, 2025

• added restart coordinates

  PabloNA97

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  64cc62d

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• Included more input files

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  d36f91a

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Commits on Sep 30, 2025

• Added plumed inputs

  PabloNA97

  committed
  ecf1172

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• Update README.md

  PabloNA97

  authored
  742f3d6

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• Update README.md

  PabloNA97

  authored
  07dbf28

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Commits on Oct 29, 2024

• Merge branch 'main' of https://github.com/NBDsoftware/md_utils

  PabloNA97

  committed
  ea4c976

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• Remove unnecessary import

  PabloNA97

  committed
  b464dc0

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Commits on Aug 8, 2024

• Added plotter for PELE simulations

  PabloNA97

  committed
  82e7f06

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• Removed old lines

  PabloNA97

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  7e64b77

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• Added separate sub-folder for input file related functions

  PabloNA97

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  3812081

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• Removed old lines

  PabloNA97

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  38665e5

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Commits on Jun 11, 2024

• Added clarification, this option is only for some clustering algorithms

  PabloNA97

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  c468b86

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• Erased unnecessary option natoms and corrected import

  PabloNA97

  committed
  5215bb0

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• Moved one setting into groups and added two more

  PabloNA97

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  5e7140f

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• Added feature standarization and N=1 exception for the num of clusters

  PabloNA97

  committed
  1b9302a

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• Add interface functions in plumed module to find features

  PabloNA97

  committed
  9ecaa61

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• Corrected plumed import

  PabloNA97

  committed
  bb87151

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• Improved and extended dihedral and distance feature finding from topology

  PabloNA97

  committed
  7f2d161

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• Erased unnecessary import

  PabloNA97

  committed
  29c2560

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• Fixed dependencies

  PabloNA97

  committed
  5d1c464

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Commits on Jun 10, 2024

• Divided plumed module into analysis, input, command and utils

  PabloNA97

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  7206a83

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Commits on Jun 7, 2024

• Improved logger configuration, added checks and made config file more simple

  PabloNA97

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  bfe92ec

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• Modifications to use new simplified functions that reduce coupling

  PabloNA97

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  07a5696

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• Moved find_centroids to statistics and changed cluster label

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  7b462a7

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• Added existence of traj and top check and simplified extraction of frames

  PabloNA97

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  0c080ef

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• Added clsuter label and eliminated settings arg

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  committed
  c422524

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• Corrected version of hdbscan

  PabloNA97

  committed
  ca33f72

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Commits on Jun 6, 2024

• Find the cmap in the main script, reduce coupling between functions

  PabloNA97

  committed
  f72c74a

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Commits on Jun 3, 2024

• Added plotter for PELE results

  PabloNA97

  committed
  af97058

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• Added density plot

  PabloNA97

  committed
  6dd1ee6

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• Minor readability change

  PabloNA97

  committed
  4e5edf8

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• Added RMSD from pdb function

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  48bb777

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Commits on May 24, 2024

• Changed deprecated delim_whitespace

  PabloNA97

  committed
  46201da

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• Added arg to specify output file and improved readability

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• Paths are now given through yml configuration

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