Dear sir
I am simulating a mixter of suger and water In amber 10.
Now I want to calculate number of water molecule in the first and second
solvation shell.
*ptraj.in
*trajin NVT-production.mdcrd
watershell :1-50 firstsolvshell_out lower 3.5 upper 5.5 :WAT noimage
after that I got the result like that..
1 28 60
2 18 37
3 20 38
4 23 38
5 22 43
6 18 38
7 19 38
8 19 42
9 20 35
10 19 35
11 20 37
12 16 33
13 19 36
14 20 40
15 17 41
16 20 42
17 27 42
18 22 38
19 19 39
What the 1st 2nd 3rd colume means ?
can i use :1-50.O1 insted of :1-50 ?
because I want to know number of water molecule from that atom.
thamking You
subrata
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Received on Thu May 26 2011 - 08:00:03 PDT
