Calculating solubility parameter

User discussions
1

GROMACS version:2021.2
GROMACS modification: No

Hello dear community,

I’m studying the solubility of molecules in water (for now) and want to calculate the solubility parameter (or the cohesive energy density) from simulation.

Can this calculation be done by the gmx energy command? in other words calculate the nonbonded interaction energy. or if there is another ways to obtain the solubility parameters?

kind regards

2

gmx energy is the right tool to get energy. If it is a rigid water model, you don’t need to do anything extra, as there is no bonded interaction. Just use reported potential energy, which contains solely non-bonded interactions. You might want to check following paper: AIP Advances 11, 065024 (2021)