GROMACS version: 2025
GROMACS modification: Yes/No
Hello folks.
I am working on alpha D mannosylglycerate using it as an osmolyte and later simulating it with protein. My question is, this particular sugar exists as anionic form at a ph of 7, so for building my osmolyte box shall I take neutral molecule or a charged one? I am confused because I am unable to find any work on charged sugar osmolyte.
If anyone has any idea please share your insights.
Thank you.