molssi-seamm/molsystem

Issues

• Problem with SMILES containing two or more molecules

  #80 opened 5 months ago by paulsaxe
  0

• Issue with symmetry and 1/3, 2/3

  #72 opened a year ago by paulsaxe
  0

• Removing periodicity does not correct coordinates

  #57 opened 2 years ago by paulsaxe
  1

• fromSMILES ignores charges

  #37 opened 3 years ago by paulsaxe
  0

• Crash due to formal_charge already defined

  #35 opened 3 years ago by paulsaxe
  0

• Incorrect PDB file written for atoms.

  #33 opened 3 years ago by paulsaxe
  0

• Writing XYZ file gives all coordinates as zero.

  #23 opened 3 years ago by paulsaxe
  0

• Reading an XYZ file results in Y coordinate == Z coordinate

  #24 opened 3 years ago by paulsaxe
  0

• Alternate symmetry information in a CIF file causes problems.

  #25 opened 3 years ago by paulsaxe
  0

• Crash setting cell in Packmol step (Eliseo's bug)

  #16 opened 4 years ago by paulsaxe
  1