Re: [AMBER] About ANAL

From: David A. Case <>
Date: Sun, 25 Mar 2012 10:47:38 -0400

On Sun, Mar 25, 2012, wei wang wrote:
> I have been using AMBER9 on RED HAT Linux. Recently,I want to perform
> the ANAL module of Amber9 to assess the contributions of different
> structural moieties of the inhibitor to the interaction energy of the
> inhibitor with the protein.

Please don't continue to post the same question repeatedly. As I said in an
earlier email, you need to provide information about what you tried, and what
the result was. If your inhibitor is residue 443, then you should try with
"RES 443" as its group. Make sure you can get that to work. If you then
wish to break the inhibitor into smaller groups, you can use ATOM commands in
place of the RES command: use ambpdb to get a pdb file that has the atom
numbers that Amber is using. "ATOM x y " will include all atoms from
atom number x to atom number y .

...good luck...dac

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Received on Sun Mar 25 2012 - 08:00:04 PDT
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