AMBER Archive (2004)Subject: AMBER: Problem solved

From: Xiao He (hx_at_itcc.nju.edu.cn)
Date: Fri Mar 26 2004 - 09:35:01 CST

Hi,Amber users
I have solved my problem with the help of Chris Moth.
Thank Chris.

He Xiao

>It is good that my file worked for you - but you must very slowly and
>carefully
>review your file for your own data input. My input numbers are only correct
>for _my_ data.

>The energy component of your data which is due to residue 68 interacting with
>residue 161 is 6.084. -63.48 is the energy of residue 68 interacting with
>everything else but residue 161.
>14.53 is the self energy of residue 68

>You now need to read the manual more carefully. Please post any followup
>questions to the entire mail list.

>===== Original Message From "Xiao He" <hx_at_itcc.nju.edu.cn> =====
>Dear Chris
> I use
>
>TITLE
> 1 0 0 0 0 1
>0 110.5526651 110.5526651 110.5526651 1.09471219E+02
> 1 0 0 0 0 0
>9.0 2.0 1.2 1.0
>1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1000.0
>ENERGY
>GROUP
>RES 68
>END
>GROUP2
>RES 161
>END
>END
>
>It works
>
>the output is
>
>.............
>
> TOTAL INTERACTION ENERGY MATRIX
>
>
>
>
> 1 2 3
> 1 14.531 6.084 -63.480
> 2 6.084 16.610 -20.479
> 3 -63.480 -20.479 840.269
>
> INDIVIDUAL GROUPS INTERACTION
>
>
>
> GROUP INTRA INTER TOTAL
>
> 1 14.53 -57.40 -42.87
> 2 16.61 -14.39 2.21
> 3 840.27 -83.96 756.31
>
>
> TOTAL 871.41 -77.88 793.53
>
>
> End of Input File Reached
>
>What is the interaction energy between GROUP1 and GROUP2?
>How to analyse the output?
>
>Thanks!
>
>He Xiao

>Chris Moth
>chris.moth_at_vanderbilt.edu

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