bioexcel/biobb_gromacs

Issues

• Solvate does not zip a custom .itp included in .top ¿at random?

  #22 opened 2 months ago by frannerin
  1

• genion concentration default

  #21 opened 4 months ago by gbayarri
  0

• New tool: gmx insert-molecules

  #19 opened 4 years ago by adamhospital
  5

• New tool: gromacs_extra.GenerateMDP a Biobb to generate MDP files.

  #18 opened 4 years ago by PauAndrio
  5

• gmxselect biobb does not pass docker test

  #17 opened 4 years ago by PauAndrio
  6

• gmx select, append new generated group to input ndx

  #15 opened 4 years ago by adamhospital
  7

• gmx genion input ndx + enable group selection

  #14 opened 4 years ago by adamhospital
  7

• genrestr bb, possibility to add the new position restraint file in the topology (avoiding overwrite)

  #13 opened 4 years ago by adamhospital
  5

• Solvate create new selection property for the solvent

  #12 opened 3 years ago by PauAndrio
  5

• Default mdp files from the official gromacs tutorials

  #9 opened 2 years ago by adamhospital
  6

• Change pre-configured mdp files

  #7 opened 2 years ago by adamhospital
  5

• new grompp/mdrun behaviour conflicts with .cpt file?

  #3 opened a year ago by pgbarletta
  15

• Update GROMACS version

  #16 opened a year ago by PauAndrio
  2

• grompp_mdrun: Recover intermediate .tpr as output?

  #11 opened a year ago by jlgelpi
  3

• gmx_select does not run in docker

  #10 opened a year ago by PauAndrio
  3

• mdrun wrapper trr optional

  #8 opened a year ago by adamhospital
  3

• gmx make_ndx string mask

  #2 opened a year ago by gbayarri
  2

• mdrun crashes with GPU settings on a machine with GPU

  #6 opened a year ago by ndonyapour
  5

• grompp_mdrun is not creating "output_tpr_path"

  #4 opened a year ago by PabloNA97
  3

• install error

  #5 opened a year ago by Dan-Burns
  5

• In gmx_image the "output_selection" property is ignored if "center" is False

  #20 opened a year ago by PabloNA97
  3

• Making editconf's -d flag optional

  #1 opened 2 years ago by pgbarletta
  1