[gmx-users] Hydrogen bond calculation

ISHRAT JAHAN jishrat17 at gmail.com
Tue Feb 26 17:37:52 CET 2019

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

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