protocaller/ProtoCaller

Issues

• running error

  #43 opened 2 years ago by chaoyangma24
  0

• Installing error

  #42 opened 2 years ago by chaoyangma24
  0

• Not all chains are contained in the FASTA sequence

  #41 opened 4 years ago by kexul
  0

• Abnormal memory usage in protocaller

  #22 opened 4 years ago by kexul
  13

• minimise not take effect when protonated was set to True

  #37 opened 4 years ago by kexul
  2

• Invalid file format for file

  #38 opened 4 years ago by kexul
  2

• tleap failed for protein

  #39 opened 4 years ago by kexul
  2

• Error while calling command 'antechamber'

  #36 opened 4 years ago by kexul
  1

• ValueError: The number of FASTA sequences does not match the number of chains

  #18 opened 4 years ago by kexul
  3

• Explicit valence for atom # 37 C greater than permitted

  #35 opened 4 years ago by kexul
  5

• Select chain from polymer

  #33 opened 4 years ago by kexul
  5

• Molecule ID not found

  #34 opened 4 years ago by kexul
  1

• How to restore ligand from parametrised file?

  #32 opened 4 years ago by kexul
  2

• Memory usage constantly growing with the number of perturbations.

  #31 opened 4 years ago by kexul
  6

• Can I supply a ligand coordinate file as input?

  #28 opened 4 years ago by xiki-tempula
  1

• How to supply a custom pdb file (without pdb id) for protein?

  #30 opened 4 years ago by kexul
  2

• H bond constraint

  #29 opened 4 years ago by kexul
  1

• LINCS warning and structure clash

  #27 opened 4 years ago by kexul
  7

• An input file contains a line longer than 4095 characters

  #26 opened 4 years ago by kexul
  4

• The merge has opened/closed a ring

  #25 opened 4 years ago by kexul
  12

• Can I use ProtoCaller in protein-protein system?

  #24 opened 4 years ago by meetxinzhang
  4

• ValueError: could not convert string to float

  #20 opened 4 years ago by kexul
  4

• Version update with new updated conda dependencies

  #21 opened 4 years ago by tsenapathi
  5

• The '-multi' parameter has been removed in the 2020 version of gromacs.

  #16 opened 4 years ago by kexul
  1

• Low GPU utilization with default protocol.

  #17 opened 4 years ago by kexul
  1

• Should there be a progress bar?

  #15 opened 4 years ago by kexul
  1

• Performing Free Energy Calculations failed

  #14 opened 4 years ago by kexul
  2

• BioSimSpace module cannot be imoprted in 1.1.2

  #13 opened 4 years ago by kexul
  3

• PDBBank update and pypdb update

  #12 opened 4 years ago by kexul
  2

• error: unrecognized arguments: - q u i e t

  #11 opened 4 years ago by HCl0906
  7

• How to specify GPU ID ?

  #9 opened 4 years ago by niko97320
  2

• ImportError: libnetcdf.so.13

  #8 opened 4 years ago by niko97320
  2

• Parametrisation without morphs

  #10 opened 4 years ago by haroldgrosjean
  1

• Hydration free energy example request

  #6 opened 5 years ago by kexul
  2

• ions.mdp missing

  #7 opened 5 years ago by niko97320
  2