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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists