akafali84 at hotmail.com
Wed Nov 21 20:54:21 CET 2012
I'd like to calculate the profile of a physical properties.
I used g_select command as below.
The value of i can be increased by an integer value. For example, the
command in the below
the z axis of the cell is divided the bins by the tickness of 2 nm. However
I'd make the tickness of each bin 0.2 nm.
How can I do that? Please can you answer me?
groups=`grep "^\[" index.ndx | wc -l`
for ((i=120; i<=124; i=i+2)); do
g_select -f traj.xtc -s topol.tpr -n index.ndx -on selectNZ1_$j.ndx -select
'"Hbond" z '$i' to '$(($i+2))' and name NZ' ;
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