gurpreet singh wrote:
>
> Hi Amber Users
>
> I am using ANAL module of AMBER 9 (although this has been explicitly
> omitted from the manual but it is still working )
>
> I made the following input file for Anal:
>
> ......................................................................
> &cntrl
> ntx=1,kform=1,ntb=+n,ntf=7,cut=10.0,imax=1,iopt=ENERGY
> &end
> .......................................................................
> But in the output file i am getting the following error, i think the
> error is because of something wrong in the input file,
> i am using Anal for the first time so please suggest me some way to
> rectify this error
> Also tell me if their is any online tutorial available for the Anal
> usage.
> .................................................................................
> 1. RESOURCE USE:
>
>
> rfree: Error decoding variable 1 2 from:
> &end
>
> this indicates that your input contains
>
> incorrect information
>
> field 1 was supposed to have
>
> a (1=character, 2=integer, 3=decimal) value
> ~
> ........................................................................................
>
>
>
>
> Thanks & Regards
>
> Gurpreet
Hi,
for the tutorial u can find it in the amber7 tutorial on the web page
of amber
http://amber.scripps.edu/
ur input should look like this:
test of anal energies, compare to those from sander
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 20.0 10.0 10.0
ENERGY
first residue
RES 42
END
second residue (or group of atoms)
ATOM 727 728 729 730 731
END
END
STOP
and then u run it with
$AMBERHOME/exe/anal -O -i analin -o analout -p test.prmtop -c test.inpcrd
hope it helps,
reagrds,
Josephine
--
Josephine ABI GHANEM
IBPC, UPR 9080
13, rue P. et M. Curie,
75005 Paris, FRANCE
email: josephine.abighanem.ibpc.fr
tel: 01 58 41 51 67
06 28 07 25 71
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Received on Sun Sep 30 2007 - 06:07:09 PDT
