AMBER Archive (2002)

Subject: Re: Energy decomposition with ANAL

From: Numan Oezguen (numan_at_bohr.utmb.edu)
Date: Mon Dec 16 2002 - 09:49:08 CST

Dear all,

first I would like to thank David Case, Natasja Brooijmans, David Volk and
Lifeng Tian for the hints and the input files.

Since it is not documented it might help others not to fall in the same trap.
For all the parameters above the "ENERGY" keyword it doesn't matter at which
column they start, but from there on it's required that everything starts at
column number 1.

Marry Christmas
Numan

> Hi, Numan
> I've be working with a similar sysem. Here is my anal.in.
>
> Analysis file for amino acid residu e interaction with dna & hoh
> 1 0 0 0 0 1
> -1 84.403 84.403 84.403 109.4712206
> 1 0 0 0 0 1
> 40.00 2.00 2.00 1.00
> 0 -10.0 -10.0 -10.0 -10.0 -10.0 -10.0 -10.0 -10.0 -10.0
> ENERGY
> PROTEIN
> RES 1 192
> END
> DNA
> RES 193 264
> END
> IONS
> RES 265 347
> END
> HOH
> RES 348 20000
> END
> END
> STOP