Liu-group/AutoSolvate

Issues

• some problem when installing autosolvate in PASCAL

  #55 opened 9 months ago by SangniXun
  0

• UNL couldn't be found in amino acid xyz.

  #37 opened a year ago by SangniXun
  0

• test case progression

  #28 opened 2 years ago by BrandeisPatrick
  7

• dataclass update() possible of contamination

  #27 opened 2 years ago by BrandeisPatrick
  0

• issue in the tutorial webpage

  #23 opened 2 years ago by BrandeisPatrick
  1

• .lib files that do not need to be explicitly provided (ex. solvent.lib)

  #26 opened 2 years ago by BrandeisPatrick
  0

• recursion warning in update.py

  #25 opened 2 years ago by BrandeisPatrick
  0

• check_mol() in Docker classes need discussion and validation

  #24 opened 2 years ago by BrandeisPatrick
  0

• add new import multipledispatch

  #22 opened 2 years ago by BrandeisPatrick
  0

• propose a consistent naming scheme .lib files

  #21 opened 2 years ago by BrandeisPatrick
  0

• output file arrangement

  #19 opened 2 years ago by BrandeisPatrick
  0

• srun usage

  #18 opened 2 years ago by BrandeisPatrick
  0

• Trouble running anions

  #5 opened 3 years ago by Ryanjoha9
  8

• Error opening unit 30: File "qmmm.ncrst" is missing or unreadable

  #3 opened 3 years ago by TomatoGreen2
  2

• Installation incomplete - MD simulation aborts with error message "/bin/sh: 1: srun: not found"

  #2 opened 3 years ago by TomatoGreen2
  2