rinikerlab/PyGromosTools

Issues

• Broken pyGromosTools examples

  #310 opened a year ago by JoStoe
  0

• Consistent indices in PyGromos

  #299 opened 2 years ago by pultar
  0

• Installation and minimal example not working

  #293 opened 2 years ago by LaurianeJD
  1

• CleanUp Example Notebooks

  #166 opened 2 years ago by MTLehner
  3

• Pre-Commit and Code-Standards

  #227 opened 3 years ago by MTLehner
  2

• check_promises does not properly add trajectories

  #168 opened 3 years ago by MTLehner
  1

• Getting rid of os.getcwd() Warnings

  #184 opened 3 years ago by RiesBen
  3

• Nice code, but move to utils

  #219 opened 2 years ago by RiesBen
  2

• Add for cnf?

  #233 opened 3 years ago by RiesBen
  1

• Thermalization still needs reinitilialize_first / reinitilialize_every_run

  #213 opened 2 years ago by pultar
  2

• Work folder changing in simulations

  #242 opened 2 years ago by MTLehner
  2

• MULTIBATH constructor difficult to use

  #182 opened 3 years ago by pultar
  2

• fix RDKit conf generation with Gromos FF

  #200 opened 2 years ago by MTLehner
  2

• CI Warnings

  #216 opened 2 years ago by MTLehner
  4

• Changing submission system

  #133 opened 2 years ago by candidechamp
  1

• Type Correctness of File Values in File Modules

  #113 opened 2 years ago by RiesBen
  4

• Submission system not working with my input

  #172 opened 2 years ago by candidechamp
  1

• PyMakeTop

  #238 opened 2 years ago by MTLehner
  0

• pre-commit hooks

  #212 opened 3 years ago by pultar
  0

• Ptp generation finishing

  #134 opened 3 years ago by RiesBen
  6

• Gromos-RDKIt generation CI error

  #203 opened 3 years ago by MTLehner
  2

• GromosSystem: hasData and _future_promise

  #183 opened 3 years ago by RiesBen
  2

• FORCE Block Bug

  #146 opened 3 years ago by katzberger
  2

• Solvation Free Energy

  #132 opened 3 years ago by katzberger
  2

• static variables in gromos_system

  #208 opened 3 years ago by pultar
  7

• Imd files not updated correctly

  #211 opened 3 years ago by pultar
  1

• Improve speed of unit tests

  #104 opened 3 years ago by MTLehner
  9

• Implement PBC correctly for analysis

  #114 opened 3 years ago by RiesBen
  1

• Easily retrieve last atom of the system

  #181 opened 3 years ago by pultar
  3

• QMMM specification file not associated with Gromos_System object

  #171 opened 3 years ago by pultar
  3

• OMP_NUM_THREADS not always set correctly

  #179 opened 3 years ago by pultar
  3

• OMP simulations crash if more than 1 core is requested

  #180 opened 3 years ago by pultar
  2

• Unified header for license and author information

  #196 opened 3 years ago by pultar
  0

• Error in tutorial, AttributeError: module 'pygromos.analysis.coordinate_analysis' has no attribute '_periodic_distance'

  #124 opened 3 years ago by pultar
  2

• gromos++ wrapper functions, prefer list over concatenated strings if there is more than one argument

  #127 opened 3 years ago by pultar
  3

• Minor fix tutorial_gromos_pipeline.ipynb

  #125 opened 3 years ago by pultar
  1

• Deadlock from subprocess in MPI submission

  #137 opened 3 years ago by MTLehner
  4

• bjobs -w timeout

  #150 opened 3 years ago by katzberger
  1

• Adapt-Imd

  #167 opened 3 years ago by MTLehner
  2

• tedious managing of arguments in submission System (release 3)

  #156 opened 3 years ago by MTLehner
  2

• Package path to system path and console printout

  #163 opened 3 years ago by pultar
  1

• New emin / md functions do not correctly change gromos_system object (Release 3)

  #152 opened 3 years ago by pultar
  3

• Support for QM/MM specification files

  #153 opened 3 years ago by pultar
  1

• Change title in imd files

  #122 opened 3 years ago by pultar
  4

• fix __eq__ for special blocks

  #129 opened 3 years ago by MTLehner
  4

• Missing nonbonded terms in the Tre

  #143 opened 3 years ago by candidechamp
  1

• Missing data point when concatenating trajectories

  #142 opened 3 years ago by candidechamp
  2

• adding tops very slow

  #119 opened 3 years ago by MTLehner
  0

• Label ordering inconsistent for NEW_REPLICA_EDS block

  #99 opened 3 years ago by askamenik
  1

• NRE in imd FORCE Block is written as float

  #101 opened 3 years ago by katzberger
  2