multi-ego/multi-eGO

Issues

• Molten Globule Prior

  #456 opened 3 months ago
  0

• Code refactoring towards multi-eGO 2

  #455 opened 3 months ago
  0

• input matrices in the same folder gz and not gz do not work

  #425 opened 4 months ago
  1

• symmetries fail when molecule names include a "_" character

  #415 opened 4 months ago
  1

• update the regtest for LYZ+BNZ

  #410 opened 4 months ago
  1

• implement the averaging of equivalent atoms in the random coil matrices

  #409 opened 5 months ago
  0

• test a "multi-ego" symmetrisation instead then a "cmdata" sym

  #357 opened 5 months ago
  1

• cmdata and make_mat: skip histogram files where the main atom is an hydrogen

  #350 opened 6 months ago
  0

• cmdata: write histograms as .gz file

  #349 opened 6 months ago
  0

• cmdata: neighbour list do not work

  #348 opened 5 months ago
  1

• single atom topologies are not handled correctly

  #347 opened 6 months ago
  0

• add a --zero option to make_mat.py

  #345 opened 7 months ago
  0

• missing consistency checks for contact matrix

  #340 opened 7 months ago
  0

• Reading/writing tar.gz and .gz files

  #332 opened 6 months ago
  1

• Disulfide bridge are not handled automatically

  #331 opened 7 months ago
  0

• more regtests are needed

  #317 opened 8 months ago
  0

• The make_mat tool should consider user pairs

  #306 opened 8 months ago
  0

• If there is a mismatch between intra/inter mat and topology this is not handled correctly

  #305 opened 8 months ago
  0

• Regtests for make_mat

  #267 opened 8 months ago
  0

• Regtests for cmdata

  #266 opened 8 months ago
  0

• molecule names in .top file trigger errors

  #235 opened a year ago
  0

• cmdata: to should support frame weights

  #196 opened a year ago
  1

• cmdata: implement group selection

  #194 opened a year ago
  1

• cmdata: throw an error if symmetry file is set but not found

  #182 opened a year ago
  0

• cmdata: symmetries do not work with multiple molecular specie

  #181 opened a year ago
  0

• multiego.py --noheader flag to not write the header in the output files

  #148 opened a year ago
  1