[gmx-users] Analysis of water molecules

Soham Sarkar soham9038 at gmail.com
Wed Jun 12 08:45:31 CEST 2019

    I have a 200ns trajectory of protein-water-urea mixture, saved at 2ps
interval. I want to calculate the angle distribution of water molecule
(<O-O-O angle distribution) like represented under Figure. 2 of the paper
'J. Phys. Chem. B, Vol. 114, No. 10, 2010' by Jana and Bagchi. They have
calculated the <O-O-O angle distribution at the minor, major groove also in
the bulk water. I want to calculate that angle distribution near the
helices region of the protein and at the bulk water. Could anyone please
provide me with the procedure that I should follow to execute that analysis?
 Thanks in advance-

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