I have recently found the same problem.
One solution is just that to use LOWERCASES for the keywords res ,end ,
atom etc.
Alternatively one should modify the data statements at the top of the
rgroup.f file in the $AMBERHOME/src/nmode directory and recompile nmode.
Adriano
From: <steven.j.enoch_AT__gsk.com
<mailto:steven.j.enoch_AT__gsk.com?Subject=Re:%20AMBER:%20Use%20of%20ibelly%20with%20nmode%20analysis>>
Date: Tue Jul 13 2004 - 14:30:30 BST
Amber users,
I am trying to perform normal mode analysis using the nmode module of
AMBER 8 on a protein-ligand complex using the ibelly function. Can
anybody tell me the syntax that I need to use to specify the residues I
want to include in the belly?
I have tried specifying them as follows:
&data
ntrun=1, ibelly=1,
&end
--Belly
RES 1 10
RES 31 40
RES 42 42
RES 45 45
RES 64 64
RES 66 77
RES 93 100
RES 112 118
RES 124 124
END
and I get an error message saying 'rgroup: don't know what RES means'
Any help would be grately appreciated
Many thanks
--
+++++++++++++++++++++++++++
Prof. Adriano Martinelli
Dip. Scienze Farmaceutiche
Via Bonanno, 6
56126 PISA
Tel ++39 050 2219556
Fax ++39 050 2219605
E-mail marti.farm.unipi.it
+++++++++++++++++++++++++++
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Received on Thu Feb 24 2005 - 11:53:00 PST
