bioexcel/biobb_gromacs issues and pull requests

#23 - Point biobb to a manually compiled version of Gromacs

Issue - State: open - Opened by JSLJ23 3 months ago - 1 comment

#22 - Solvate does not zip a custom .itp included in .top ¿at random?

Issue - State: closed - Opened by frannerin 4 months ago - 1 comment

#21 - genion concentration default

Issue - State: open - Opened by gbayarri 5 months ago

#20 - In gmx_image the "output_selection" property is ignored if "center" is False

Issue - State: closed - Opened by PabloNA97 over 1 year ago - 3 comments

#19 - New tool: gmx insert-molecules

Issue - State: open - Opened by adamhospital over 4 years ago - 4 comments

#18 - New tool: gromacs_extra.GenerateMDP a Biobb to generate MDP files.

Issue - State: open - Opened by PauAndrio almost 4 years ago - 4 comments

#17 - gmxselect biobb does not pass docker test

Issue - State: open - Opened by PauAndrio almost 4 years ago - 5 comments

#16 - Update GROMACS version

Issue - State: closed - Opened by PauAndrio almost 4 years ago - 2 comments

#15 - gmx select, append new generated group to input ndx

Issue - State: open - Opened by adamhospital almost 4 years ago - 6 comments

#14 - gmx genion input ndx + enable group selection

Issue - State: open - Opened by adamhospital almost 4 years ago - 6 comments

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

Issue - State: open - Opened by adamhospital almost 4 years ago - 4 comments

#12 - Solvate create new selection property for the solvent

Issue - State: open - Opened by PauAndrio over 3 years ago - 4 comments

#11 - grompp_mdrun: Recover intermediate .tpr as output?

Issue - State: closed - Opened by jlgelpi over 3 years ago - 3 comments

#10 - gmx_select does not run in docker

Issue - State: closed - Opened by PauAndrio about 3 years ago - 3 comments

#9 - Default mdp files from the official gromacs tutorials

Issue - State: open - Opened by adamhospital over 2 years ago - 5 comments

#8 - mdrun wrapper trr optional

Issue - State: closed - Opened by adamhospital over 2 years ago - 3 comments

#7 - Change pre-configured mdp files

Issue - State: open - Opened by adamhospital over 2 years ago - 4 comments

#6 - mdrun crashes with GPU settings on a machine with GPU

Issue - State: closed - Opened by ndonyapour almost 2 years ago - 5 comments
Labels: wontfix

#5 - install error

Issue - State: closed - Opened by Dan-Burns over 1 year ago - 5 comments

#4 - grompp_mdrun is not creating "output_tpr_path"