AMBER: Use of ibelly with nmode analysis

From: <steven.j.enoch.gsk.com>
Date: Tue, 13 Jul 2004 14:30:30 +0100

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



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Received on Tue Jul 13 2004 - 14:53:01 PDT
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