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
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