Max. 500 TI atoms

[GHeinzelmann]

Maximum number of TI atoms was increased to 500 atoms in AMBER20, or a maximum of 125 atoms per ligand when using SDR. Test changing MaxNumberTIAtom and MaxNumberTIPair variables in the amber20_src/src/pmemd/src/cuda/gti_simulationConst.h file, and recompiling pmemd.cuda.. Further tests are still needed.

[Mehrnoosh64]

I have a big protein (more than 500 atoms). I increased the MaxNumberTIAtom and MaxNumberTIPair variables. But I still get the error what(): Too many TI atoms--current limit: 500 atoms
I use PPI-GaMD in Amber22. Do you have any idea how I could solve this?

[GHeinzelmann]

Hi, and thanks for your interest in the BAT code. The 500 limit refers to the number of atoms of the ligand, so the ligand can’t have more than 125 atoms including hydrogens. There is no limit for the protein size.