TPI with ion pairs

GROMACS version: 2021
GROMACS modification: No

Dear all,

reading the manual and looking into the code, it seems that test particle insertion is limited to a single molecule/residue.

Is there a workaround to use it with ion pairs? Putting both ions in one residue would lead gromacs to hold the distance between them constant, which would make the sampling worse. At least I think it does.

Is anyone doing this?

Thanks in advance


Henrik Jaeger

test particle insertion works creating cavities where to put your particle (one atom/one CG bead) or a group of atoms (a molecule).
Do your ions form a ionic molecule that fit in a cavity, then you can do what you suggest. If no, I think you have to look for alternative.

best regards