Dear all, I have done the MD simulation of protein-water-osmolyte. Now I want to calculate the number of hydrogen bond formed between water and osmolyte in the first hydration shell of the protein. Can anyone tell me how to calculate this? Do I have to make the index of water and osmolytes molecule in the first hydration shell? How do I make the index? kindly advise the proper steps. Thank you -- Ishrat Jahan Research Scholar Department Of Chemistry A.M.U Aligarh -- Gromacs Users mailing list
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