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
Best
Henrik Jaeger