Hi all,
I am trying to find as many techniques for water hydrogen bond dynamics (i.e., solvent shells) around an organic molecule e.g., amino acid, of interest. The software package must be compatible with a Gromacs trajectory.
My ultimate goal will be to understand whether a particular post translational modification to an amino acid results in water staying organised for longer than the non-post translational.
Thanks
Anthony
EDIT:
So far I have found-