Hello Amber users
I am using Anal module for calculating the interaction energy between some
specific residues using the following input file
..............................................
1 0 0 0 0 1
0 0.0 0.0 0.0 0.0
1 0 0 0 0 0
99.0 2.0 1.2 1.0
1 10.0 10.0 10.0 10.0 10.0 10.0 10.0 10.0 10.0
ENERGY
first residue
RES 50
END
second residue (or group of atoms)
RES 146
END
END
STOP
......................................
In this file I am using two groups i,e RES 50 and RES 146 i.e I want the
interaction energy between these two groups but in the ouput file it is
showing total number of groups one more than the this ie 3 for this case
look at the output below
..................................................
VDW (N-B + 1-4) INTERACTION ENERGY MATRIX
1 2 3
1 5.369 -0.032 -4.946
2 -0.032 5.388***********
3 -4.946*********** 2064.981
INDIVIDUAL GROUPS INTERACTION
GROUP INTRA INTER TOTAL
1 5.37 -4.98 0.39
2 5.39**********************
3 2064.98**********************
TOTAL 2075.74**********************
ELECTROSTATIC (N-B + 1-4) INTERACTION ENERGY MATRIX
1 2 3
1 5.177 0.121 -12.168
2 0.121 5.188 -15.238
3 -12.168 -15.238 -2340.130
INDIVIDUAL GROUPS INTERACTION
GROUP INTRA INTER TOTAL
1 5.18 -12.05 -6.87
2 5.19 -15.12 -9.93
3 -2340.13 -27.41 -2367.53
TOTAL -2329.76 -27.28 -2357.05
.......................................................................
So what is the exact significance of these groups here , how come they are 3
waiting for your reply
Gurpreet
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Received on Wed Oct 10 2007 - 06:07:50 PDT
