[gmx-users] Water molecule in the first hydration shell

[ISHRAT JAHAN]

Dear all,
I want to calculate the number of water molecule within 5 A of protein
throughout the trajectory. I have calculated it using the command-
  gmx select -n water.ndx -select 'group "water" and within 0.5 of com of
group "Protein" -os out.xvg  -f  pbc.xtc -s  200ns.tpr -b 110 -tu ns
Please tell me whether I have calculated it correctly or not.
Thanks

-- 
Ishrat Jahan
Research Scholar
Department Of Chemistry
A.M.U Aligarh