[gmx-users] sulfate atomtype for ffgmx

[Niesen, Michiel]

Dear all,

I would like to perform MD simulations on a molecule that contains a carbon chain with a sulfonyl (R-SO2-R) group in between. When looking at the available atomtypes for ffgmx I didnt find a sulfate S. Only sulfur (S) and DMSO sulphur atomtypes are available. In literature I did find GROMACS simulations performed on systems with a sulfate group but all of them used the standard Sulfur atomtype.

So my question; Would it be reasonable to use the sulfur atomtype for a sulfonyl group R-SO2-R? (as done previously in literature) If not, is there a sulfate atomtype available for ffgmx or would you recommend me to use another force field such as CHARMM for this system?

Kind regards,
 Michiel



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