keisuke-yanagisawa/exprorer_msmd

Issues

• Deal with the changes to user agreement of Anaconda.

  #40 opened 15 days ago
  5

• separate two position constraints: main chain / side chain

  #34 opened 8 months ago
  1

• Disulfide CYX check

  #33 opened 10 months ago
  0

• exprorer_msmd should immediately end with status non-zero if error happens

  #32 opened 10 months ago
  1

• Top and Gro input

  #31 opened 10 months ago
  0

• Disulfide bond auto detection

  #28 opened a year ago
  0

• Boolean value shold not Strings

  #26 opened 2 years ago
  2

• Multimer input

  #24 opened 2 years ago
  1

• Get the same results in total with the same index

  #23 opened 10 months ago
  3

• ProteinSurfaceProfile, ProbeSurfaceProfile

  #22 opened 2 years ago
  0

• PMAP

  #21 opened 2 years ago
  1

• SimulationStep, Minimization, Heating, Equilibration, Production

  #20 opened 2 years ago
  0

• Sequence

  #19 opened 2 years ago
  0

• MSMD

  #18 opened 2 years ago
  0

• SystemPreparator

  #17 opened 2 years ago
  0

• SettingFileParser

  #16 opened 2 years ago
  0

• raise ValueError if input protein has alternative coordinates

  #15 opened 2 years ago
  0

• Is it possible to run the code with SLURM ?

  #13 opened 2 years ago
  3

• use of .g96 file format to approve =>100000 atoms

  #12 opened 2 years ago
  1

• Enable 0 mol/l of probe

  #11 opened 2 years ago
  1

• Automate tests

  #10 opened 2 years ago
  1

• Huge memory consumption in probe_profile

  #9 opened 2 years ago
  2

• Use of OpenMM

  #8 opened 3 years ago
  0

• Use GromacsWrapper instead of mdrun.sh

  #7 opened 3 years ago
  0

• put pseudo repulsion centers on each atoms

  #6 opened 3 years ago
  3

• Implement convergence check system

  #5 opened 3 years ago
  0

• Pseudo repulsion preventing aggregation should be added for each probe atom, not COG.

  #4 opened 3 years ago
  0

• consideration of sigma-hole of halogen atoms

  #3 opened 3 years ago
  2

• unintended absolute path /workspaces/exprorer_msmd/output/test/prep1/virtual_repulsion.top (addvirtatom2top.py)

  #2 opened 3 years ago
  0

• Use of absolute path as well as relative path (protein.conf, probe.conf)

  #1 opened 3 years ago
  1