dptech-corp/Uni-GBSA

Issues

• Ligand with Charge

  #53 opened 25 days ago by pealwl
  0

• Simulation with metal ion

  #47 opened 6 months ago by Tangbbmc
  2

• ERROR - Ligand file only accept C N O S P H F Cl Br I, please check your input

  #52 opened a month ago by krinoz
  5

• Errors when installing by conda

  #50 opened 2 months ago by zaixizhang
  2

• WARNING - Failed to generate forcefield for ligand:

  #49 opened 6 months ago by Tangbbmc
  1

• Running errors

  #48 opened 6 months ago by Tangbbmc
  4

• Question about the installation of uni-GBSA by conda

  #46 opened 6 months ago by Tangbbmc
  1

• How to set seed?

  #43 opened 9 months ago by blacktanktop
  1

• .

  #45 opened 6 months ago by alineobraga
  0

• ERROR run mdrun minim.tpr.

  #44 opened 8 months ago by kdpan
  4

• The '-dec' parameter is missing in unigbsa-traj

  #42 opened 10 months ago by CNDOTA
  2

• prepare a gromacs index.ndx file which contains two groups named RECEPTOR and LIGAND

  #40 opened a year ago by CNDOTA
  2

• CUDA_ERROR_INVALID_PTX: a PTX JIT compilation failed

  #39 opened a year ago by Chemwzd
  1

• Parallel run

  #38 opened a year ago by almeida85
  2

• Simulation with multiple ligands

  #37 opened a year ago by davidoskky
  1

• OSError: [Errno 39] Directory not empty

  #33 opened a year ago by Layne-Huang
  4

• External gromacs SIF image

  #29 opened a year ago by mmagithub
  2

• unigbsa-traj problem: TypeError: must be real number, not str

  #23 opened 2 years ago by AI-amateur
  0

• GPU usage for short MD simulations

  #16 opened 2 years ago by eereenah-fast
  1