GROMACS version:
GROMACS modification: Yes/No
Hi all, recently I’m conducting simulation on some IDPs using charmm36m force fields. I noticed that in July 2021 update of charmm36m for gromacs, users are allowed to use for scaled water-protein interactions by using define = -DUSE_MODIFIED_TIP3P_EPS keyword. And some literature mentioned this scaled interaction can help resolve over aggragate issue in IDP simulation. However, in the newest July 2022 update, I checked all the force field files and found that keyword was removed. Does that mean this scaled water-protein interaction is not necessay for IDPs simulation?
If you want to reintroduce the scaling, it is straightforward to do so by copying the relevant #ifdef blocks from the 2021 port. But it’s not commonly used, so in automatically converting the force field, we didn’t think it particularly important to preserve.