I am replying to my own question :) as I just solved the problem ----
One thing is that in line >
> 1 0 0 0 135 1
instead of 135 i should increase the max no. of residues to say 360..more
than one in hand!
>
>I am using the ANAL module distributed with Amber8. I want to get a residue
>based partitioned binding energy (vdWalls and Electrostatic) for a protein
>bound to a non-covalent inhibitor. The following input is used:
>
> 1 0 0 0 135 1
> 0 0.0 0.0 0.0 0.0
> 1 0 1 0 50 0
> 15. 2.0 1.2 4.0
> 1 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0
>ENERGY
>System
>RES -1 355
>END
>END
>STOP
>EOF
>
>This way 355 th is the Inhibitor residue and in amber 4 version this worked
>pefectly by giving a huge .outa file with all the required info. But this
>time with Amber8 it seems to not work properly and gives sort of following
>output which is very vague...
>
>
> INDIVIDUAL GROUPS INTERACTION
>
>
>
> GROUP INTRA INTER TOTAL
>
> 1 0.00 0.00 0.00
> 2 0.00 0.00 0.00
>
>
> TOTAL 0.00 0.00 0.00
>
>
> TOTAL INTERACTION ENERGY MATRIX
>
>
>
>
> 1 2
> 1 0.000 0.000
> 2 0.000 703.331
>
> INDIVIDUAL GROUPS INTERACTION
>
>
>
> GROUP INTRA INTER TOTAL
>
> 1 0.00 0.00 0.00
> 2 703.33 0.00 703.33
>
>
> TOTAL 703.33 0.00 703.33
>
>What could be the problem....
>Thanks
>Vineet
>
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Received on Tue Mar 22 2005 - 18:53:00 PST
