Issues

• VDWAALS energy explodes to ~3.5e8 kcal/mol at step 0 in SDR charge-decoupling (comp='e') windows, even with AMBER26 and latest BAT2

  GHeinzelmann/BAT.py#56 · Filter by author pooria97348-ops opened on Jul 17, 2026
  2

• Question about membrane protein setup: preserving lipid bilayer while using other_mol, solv_shell, and asymmetric solvation buffers

  GHeinzelmann/BAT.py#55 · Filter by author alejo555recalde-ur opened on May 21, 2026
  1

• Openbable Issue

  GHeinzelmann/BAT.py#49 · Filter by author smaitychemlab-art opened on Dec 4, 2025
  12

• running BAT.py on already execute simulations

  GHeinzelmann/BAT.py#38 · Filter by author amara86 opened on Aug 14, 2024
  3

• Max. 500 TI atoms

  GHeinzelmann/BAT.py#12 · Filter by author GHeinzelmann opened on Oct 30, 2020
  2