[gmx-users] Fwd: Query regarding Preferential Interaction Coefficient Calculation

[ISHRAT JAHAN]

Dear all,
I want to calculate the number of water and osmolyte molecule at particular
distance from surface of protein in order to calculate preferential
interaction coefficient. I had calculated it using gmx select command. Is
it right to calculate using this command. Please help me in this regard.
Thanks in advance

---------- Forwarded message ---------
From: ISHRAT JAHAN <jishrat17 at gmail.com>
Date: Wed, Jan 16, 2019, 11:23 AM
Subject: Query regarding Preferential Interaction Coefficient Calculation
To: <gmx-users at gromacs.org>


Dear all,
I have done the MD simulation of protein in osmolytes, now i want to
calculate the preferential interaction coefficient of osmolytes from
protein surface.Will anyone please guide me the proper steps of the
calculation?
Thanks and regards
-- 
Ishrat Jahan
Research Scholar
Department Of Chemistry
A.M.U Aligarh