Hello Aiswarya,
Your program should look like this, in pseudo-code:
pseudo-code:
do n_frames_of_your_trajectory
g_mindist -f traj.trr -s .tpr -n (your_protein (first-group) , your_solvent
(second-group)).ndx -o atm-pair.out -d your-distance-value -b (one frame of
your trajectory) -e (the same
Good luck
>>> 24.08.11 18.14 Uhr >>>
Emanuel,
The residence time which am referring is the water molecule residing on the
particular location at a specific time.
Am not able to write a correct equation due to some character missing when
typing from phone.
AiswaryaSent from my BlackBerry® on Re
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