leelasd/ligpargen

Issues

• Local Version of LigParGen lacks some Improper Dihedral parameters

  #92 opened 3 years ago by wutobias
  1

• requesting meaningful OPLSAA atom types in output files

  #46 opened 5 years ago by jewettaij
  10

• Problem of installing LigParGen Server Locally

  #75 opened 4 years ago by sbkk000
  3

• command line is always looking for .mol, independent of options and crashes if not found

  #60 opened 5 years ago by punkpony
  2

• ERROR IN LigParGen output: wrong atom partial charges - GLycerol molecule

  #91 opened 3 years ago by paolobotto
  0

• Issues with Glycerol data generated by ligpargen

  #90 opened 3 years ago by paolobotto
  0

• ANGfinal error using LigPargen executable

  #89 opened 3 years ago by arashelahi
  0

• Non-corresponding atom types in the molecule.xyz file with molecule.key file

  #88 opened 3 years ago by AlainWil
  1

• Error in generating OPLS-AA for deprotonated PFBS ( [F3C-(CF2)3-SO3]- )

  #87 opened 3 years ago by Smile098
  0

• [BUG] Crash when submitting linear molecules

  #86 opened 3 years ago by chem-william
  0

• Fully halogenated molecules cannot be generated

  #85 opened 3 years ago by rcruzsilva
  0

• Question about van der Waals parameters for hydrogen atoms

  #84 opened 3 years ago by dimozino
  0

• Unable to generate topology for water

  #83 opened 3 years ago by ChiselledPeasant
  1

• LigParGen Parameterized Ligand Introduces Non-zero Charge to The System

  #59 opened 5 years ago by MikeBie
  1

• Problemst in creating itp file for acetonitrile(CH3CN)

  #74 opened 4 years ago by NaviChemist
  2

• Polyaromatics hydrocarbon molecule cannot been generated

  #82 opened 3 years ago by idmoncay
  0

• Unable to generate topology with graphene

  #77 opened 4 years ago by layzhaf
  2

• Error in generating topology of a ionic liquid anion

  #54 opened 5 years ago by Satyam2101
  1

• Request for LigParGen command line to stop using /tmp as the only (hardcoded) option for temporary files

  #81 opened 3 years ago by therealchrisneale
  0

• BOSSdir seems limited to 80 characters or fewer

  #80 opened 3 years ago by therealchrisneale
  0

• command-line only error: AssertionError: PROPOSED CHARGE IS NOT POSSIBLE: SOLUTE MAY BE AN OPEN SHELL

  #79 opened 3 years ago by therealchrisneale
  0

• Cannot generate ions

  #73 opened 4 years ago by marcodigennaro
  2

• Server Timing Out

  #78 opened 4 years ago by wilfonba
  0

• Problem with phosphate ion and sulphate molecule

  #63 opened 4 years ago by carlosdelacruz1
  1

• cannot submit my mol2 file.

  #76 opened 4 years ago by EwieM8
  0

• itp file generation with BOSS executable, using pdb files

  #72 opened 4 years ago by arashelahi
  0

• Issue of improper dihedral angles: atom indices are shuffled

  #71 opened 4 years ago by kobaya-sh
  0

• Unexpected torsions assigned for cyano group

  #70 opened 4 years ago by djcole56
  0

• Issues related to input file format and No Output

  #69 opened 4 years ago by dalipntu
  0

• The index of atoms of my molecules are rearranged

  #68 opened 4 years ago by wwww0wwww
  0

• I can' t get the opls-aa parameter for this smil character

  #67 opened 4 years ago by ExuanW
  0

• Error when generating topology for Chloride anion

  #66 opened 4 years ago by Usmanovsky
  0

• networks version causing 'node' attribute error

  #61 opened 5 years ago by punkpony
  1

• The online server does not work

  #65 opened 4 years ago by ALANLI0258
  2

• Force field for H+ and OH-

  #64 opened 4 years ago by mj-rezayani
  0

• The atomtype opls_800 not found.

  #62 opened 4 years ago by drrahulsuresh
  1

• Invalid Order for Atomtypes in The Server Generated .itp File

  #58 opened 5 years ago by MikeBie
  1

• Issue Generating Topology Files for Saccharinate Anion

  #57 opened 5 years ago by peiyinlee
  0

• Hi

  #56 opened 5 years ago by sajjad-ah
  1

• Problem with SO42-

  #55 opened 5 years ago by carlosImdea
  0

• Unable to get FF parameters for IT-4Cl (C94H78Cl4N4O2S4)

  #53 opened 5 years ago by Yuta-Yoshimoto
  3

• Angles in ketones not adding up to 360°

  #52 opened 5 years ago by marvinbernhardt
  0

• Bug Reading .pdb Files?

  #51 opened 5 years ago by Bohrealis
  0

• Problem generating .gro and .itp files with enones

  #50 opened 5 years ago by LeoFHall
  0

• Ligpargen produces Torsions with all k=0.00000 in OpenMM .xml file

  #49 opened 5 years ago by bkpgh
  0

• Atom numbering

  #48 opened 5 years ago by bkpgh
  0

• AssertionError: Hydrogens are not added. Please add Hydrogens

  #47 opened 5 years ago by calvanid
  0

• OPLS-AA/M ff parameters for Alanine - inconsistent

  #44 opened 5 years ago by Neenz231
  2

• Unable to generate .top and .rtf files for BNZ.pdb file

  #45 opened 5 years ago by draskot
  0

• I am not getting topology file for my compound with below smiles format O(Cc1n(CCCCCCCCCCCCCCCC)nnc1)c1c(Cc2c(OCc3n(CCCCCCCCCCCCCCCC)nnc3)c(-n3nc4c(n3)cccc4)cc(C(CC(C)(C)C)(C)C)c2)cc(C(CC(C)(C)C)(C)C)cc1-n1nc2c(n1)cccc2

  #43 opened 5 years ago by Muneeb-Aliyarhussain
  0