Issues

• Poltype2 fails for PF6- with "OSError: Bad input file conftest.mol"

  TinkerTools/poltype2#90 · Filter by author KeitoHASEGAWA opened on Mar 19, 2026

• Crash when dovdwscan enabled

  TinkerTools/poltype2#87 · Filter by author adrmalin opened on Oct 27, 2025

• Failure at Fragments

  TinkerTools/poltype2#84 · Filter by author BonnieQian opened on Sep 18, 2025
  1

• ValueError: Element not allowed! 13

  TinkerTools/poltype2#81 · Filter by author JunbaoLiang opened on May 30, 2025
  1

• Acceptable Closeness of Fit Between Fit and QM-MM1

  TinkerTools/poltype2#79 · Filter by author CallumFrEllis opened on May 22, 2025

• Request for Poltype 2 Dockerfile

  TinkerTools/poltype2#73 · Filter by author mmagithub opened on Feb 28, 2025

• Parameters for isotopes

  TinkerTools/poltype2#72 · Filter by author heman3333 opened on Feb 26, 2025

• converting Poltype2-generated AMOEBA parameters into standard (non-polarizable) Amber/gromacs files

  TinkerTools/poltype2#71 · Filter by author mmagithub opened on Feb 25, 2025
  1

• missing key6 during the fragment process and Explicit valence for atom # 5 N, 8

  TinkerTools/poltype2#65 · Filter by author pengacid opened on Jan 6, 2025
  5

• How to parameterize the covalently connected organic molecule and residue?

  TinkerTools/poltype2#63 · Filter by author wyq87 opened on Dec 10, 2024

• Error in 'solvation free energy' (box setting error)

  TinkerTools/poltype2#61 · Filter by author ru80john opened on Nov 29, 2024

• Fragmenter option for generating the parameter

  TinkerTools/poltype2#56 · Filter by author pradipchm opened on Sep 18, 2024

• Can We also use it to prepare the parameters for monovalent and divalent ions

  TinkerTools/poltype2#55 · Filter by author heman3333 opened on Sep 12, 2024
  1

• Polytype2 error when running with addhydrogens = True

  TinkerTools/poltype2#54 · Filter by author seanwangsalad opened on Sep 11, 2024

• Title card in final.xyz breaks neat liquid simulation workflow

  TinkerTools/poltype2#49 · Filter by author ghost opened on Jul 16, 2024

• How can I assign atom classes from amoeba18bio to speficied atoms during parameterization?

  TinkerTools/poltype2#40 · Filter by author Blossomstripe opened on Mar 22, 2024

• Problem in energy minimization

  TinkerTools/poltype2#37 · Filter by author heman3333 opened on Feb 19, 2024

• Parallel job submit & Restart from checkpoint

  TinkerTools/poltype2#36 · Filter by author Ericwang6 opened on Nov 29, 2023

• the parameter of the heme cofactor in Its ferrous and ferric Forms

  TinkerTools/poltype2#35 · Filter by author wyq87 opened on Nov 21, 2023
  2

• Installation

  TinkerTools/poltype2#33 · Filter by author zimb3l opened on Jul 26, 2023
  4

• Neat Liquid Simulations

  TinkerTools/poltype2#31 · Filter by author cdpoon opened on Jun 6, 2023

• Torsion scan graphs

  TinkerTools/poltype2#26 · Filter by author DanieleQubit opened on Mar 17, 2023

• amoebabio18.prm missing torsion

  TinkerTools/poltype2#23 · Filter by author BJWiley233 opened on Jan 31, 2023

• Large molecule has final charge

  TinkerTools/poltype2#21 · Filter by author BJWiley233 opened on Dec 30, 2022
  2