PodewitzLab/PyConSolv

Issues

• Numpy 2 compatibility

  #71 opened 3 months ago by Lapsis-glitch
  1

• Issue with restraining multiple non-covalently bound fragments

  #72 opened 3 months ago by Lapsis-glitch
  1

• Cluster analysis leads to an error

  #70 opened 3 months ago by maberl1
  0

• Memory for Orca jobs

  #69 opened 4 months ago by tanoury1
  1

• Cannot save custom solvents

  #68 opened 4 months ago by tanoury1
  1

• KeyError when more than 4 characters to a atom type and number

  #67 opened 4 months ago by tanoury1
  1

• Add more clustering options

  #66 opened 6 months ago by Lapsis-glitch
  0

• Cartesian coordinate swapping on last line of fakechk.fchk

  #64 opened 8 months ago by flblanc
  4

• Setting up a default restrained sim

  #62 opened 8 months ago by maberl1
  3

• Using PyConSolv for QM/MM jobs

  #52 opened 9 months ago by tanoury1
  7

• MCPB error when prepare 68Ga-DOTATATE

  #46 opened 9 months ago by AzraelXu
  6

• 3D visualization of molecules in interactive display

  #61 opened 9 months ago by Lapsis-glitch
  0

• Error is writing LIG.mol2 file during MCPB step.

  #55 opened 9 months ago by tanoury1
  6

• Running MD simulations for transition states

  #53 opened 9 months ago by Lapsis-glitch
  1

• BNZ & CL4

  #51 opened a year ago by maberl1
  1

• QM/MM interface

  #33 opened a year ago by Lapsis-glitch
  1

• FileNotFoundError with orca_freq.molden.chg

  #45 opened a year ago by Foly93
  7

• Topology errors with v 1.0.3.1

  #44 opened a year ago by tanoury1
  3

• Substructure parametrization

  #47 opened a year ago by Lapsis-glitch
  0

• Critical issue with Metals

  #40 opened a year ago by Lapsis-glitch
  2

• Both molecules of a dimer not included in LIG_solv.* and LIG_dry.*

  #36 opened a year ago by tanoury1
  4

• parmed seems to able be a required package but it not part of requirements.txt

  #38 opened a year ago by avanteijlingen
  2

• Specify box size

  #32 opened a year ago by Lapsis-glitch
  1

• Display first solvation shell

  #37 opened a year ago by Lapsis-glitch
  0

• Solute-Solvent interactions

  #35 opened a year ago by Lapsis-glitch
  0

• Run in headless mode

  #34 opened a year ago by Lapsis-glitch
  0

• Issue when trying to use counterions

  #30 opened a year ago by Lapsis-glitch
  2

• Solvent model water

  #27 opened a year ago by PodewitzLab
  1

• An Error for a metal free compound

  #29 opened a year ago by ichxw
  2

• Allow parametrization without prior geometry optimization

  #31 opened a year ago by PodewitzLab
  1

• Bond not detected

  #24 opened a year ago by Lapsis-glitch
  3

• Add support for GROMACS

  #23 opened a year ago by Lapsis-glitch
  1

• Box size is too small

  #20 opened a year ago by Lapsis-glitch
  2

• PyConSolv

  #25 opened a year ago by PodewitzLab
  1

• Name of the input file should be input.xyz, orca.xyz isn't working

  #19 opened a year ago by lastcall3
  1

• Alignment is not using the supplied atom ids

  #21 opened a year ago by lastcall3
  1

• Error with Tleap file warning when file has been changed correctly

  #15 opened a year ago by Lapsis-glitch
  1

• Counterions are not added

  #11 opened 2 years ago by Lapsis-glitch
  1

• add custom counterions

  #13 opened 2 years ago by Lapsis-glitch
  1

• Atom names with single letters are overwritten by pyconsolv fragments

  #14 opened 2 years ago by Lapsis-glitch
  1

• handle multiple unparametrized atoms

  #12 opened 2 years ago by Lapsis-glitch
  0

• Single atom ligands

  #8 opened 2 years ago by Lapsis-glitch
  1

• File name for input

  #9 opened 2 years ago by JanPec
  1

• Fix atom ordering issue when structure fragments need reorganizing

  #4 opened 2 years ago by Lapsis-glitch
  1

• Manual freqency calc

  #2 opened 2 years ago by PodewitzLab
  2

• Multiwfn Crash

  #3 opened 2 years ago by PodewitzLab
  2