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Commits on May 22, 2020

• Update README.md

  JoaoRodrigues

  authored
  d6308bc

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Commits on Oct 22, 2019

• Refactored script to look nicer and read nicer

  JoaoRodrigues

  committed
  22afa60

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Commits on Oct 21, 2019

• Adds bonds/unitcell info to reimaged topology

  JoaoRodrigues

  committed
  90cfd18

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• Fixed addition of Hs even when keepH is turned on

  JoaoRodrigues

  committed
  0142d1b

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Commits on Oct 12, 2019

• Fix to produce topologies matching OpenMM chain/residue numbering

  JoaoRodrigues

  committed
  e79fe99

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• Added production continuation code. Assorted name fixing/changing.

  JoaoRodrigues

  committed
  5e35f3f

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• Keeps original file name (easier for BASH scripts) and renames existing

  JoaoRodrigues

  committed
  d29f167

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• General bug fixing with file names

  JoaoRodrigues

  committed
  273c137

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• Added script to run membrane MD pipeline - tests in progress

  JoaoRodrigues

  committed
  529e41d

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• Renamed output files to be more logical

  JoaoRodrigues

  committed
  524e563

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• Renamed options. Added option to select ions

  JoaoRodrigues

  committed
  b40adf5

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• Use _utils modules and rename options

  JoaoRodrigues

  committed
  b983bae

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Commits on Oct 10, 2019

• Updated production commands

  JoaoRodrigues

  committed
  057c32b

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Commits on Oct 9, 2019

• Fixed variable name typo.

  JoaoRodrigues

  committed
  3e716ab

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• Fixed file names.

  JoaoRodrigues

  committed
  f22c50e

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• Added sample sh script to run all scripts

  JoaoRodrigues

  committed
  fb65a1f

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• Added gentle heating convenience option

  JoaoRodrigues

  committed
  7e13890

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• Added keepIds=True to all writing steps. Uniformized FF to amber14.

  JoaoRodrigues

  committed
  8d988e7

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• Updated script to use _utils and new FF

  JoaoRodrigues

  committed
  0448f38

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• Added utility to trim simulation boxes

  JoaoRodrigues

  committed
  dad888d

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• Added utility to remove DUMs (from restraints)

  JoaoRodrigues

  committed
  42d1702

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• Added import leftovers to ignore list

  JoaoRodrigues

  committed
  dd60188

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• Added reimaging script

  JoaoRodrigues

  committed
  1ade27f

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• Added scripts to build membranes and heat system to desired T (before NVT eq)

  JoaoRodrigues

  committed
  c861418

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• Keeps IDs

  JoaoRodrigues

  committed
  c0309c2

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• Updated to Py3

  JoaoRodrigues

  committed
  72d5ee6

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• Updated forcefield. Added calls to shared code

  JoaoRodrigues

  committed
  01a74bb

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• Updated forcefield. Added calls to shared code

  JoaoRodrigues

  committed
  765fdc1

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• Updated forcefield. Added calls to shared code

  JoaoRodrigues

  committed
  f8ec473

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• Moved shared code to modules. Added restraint functions using dummy atoms to support multi-body systems

  JoaoRodrigues

  committed
  5f9cd29

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• Updated forcefield. Removed shared code.

  JoaoRodrigues

  committed
  b325b55

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• Replaced generic equilibration script by two separate NVT/NPT options

  JoaoRodrigues

  committed
  2abe345

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• Added proper descriptions to the scripts

  JoaoRodrigues

  committed
  a2884a1

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• Removed legacy scripts

  JoaoRodrigues

  committed
  2260b56

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• Added authorship info

  JoaoRodrigues

  committed
  ac95f25

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