Hi,
I want to know the exact way to calculate the density of water around
certain residues in my protein. I tried to calculate this by using
g_select, with the following command :-
g_select -f nvt.trr -s nvt.tpr -select "Nearby water" resname SOL and
within 0.5 of resnr 115 to 118 -os water.xvg
In the output, I got for each time step I some number of residues. For eg,
@ s0 legend "Nearby water"
0.000 159.000
0.200 168.000
0.400 173.000
0.600 171.000
Can I get the average the number of water moleculed for the entire
simulation time ?? and how can I get the density instead of number ??
Pls respond to this query ...
Thanks
------
Bharat
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