AMBER Archive (2000)

Subject: energy decomposition along MD trajectory

From: Michal Otyepka (otyepka_at_aix.upol.cz)
Date: Wed May 31 2000 - 07:59:36 CDT

Dear AMBER users,

        does anybody know, how analyze interartion energy between two
protein residues along trajectory (energy decomposition analysis)? I have
tried anal for this purpouse, but the error appeared during coord. reading.
        Thank you very much in advance,

                                        Michal Otyepka

anal -O -i anal.in -o anal.out -p x.top -c trajetory.crd

anal.in
............
 Analysis of Cion-Protein interaction
1 0 0 0 2 1
1 71.090 71.090 68.247 90
1 0 0 0 0 1
10 2.0 1.2 1.0
ENERGY
RES 1 100
RES 101 102
END
END
STOP
..........
error message

fmt: read unexpected character
apparent state: unit 21 named trajectory.crd
last format: (10I5)
Unit 21 is a sequential formatted external file
*** Execution Terminated (115) ***

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