From: Anirban Ghosh <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: GROMACS <gmx-users@gromacs.org>
Subject: [gmx-users] Hessian Matrix Doubt
Date: Fri, 3 Aug 2007 06:55:34 +0100 (BST)
Hi All,
I want to go for Normal Mode Analysis of a protein in water. I have done
the energy minimization of the protein with water molecules. But now I want
to calculate the Hessian Matrix with only the protein molecules and not the
water molecules. Please tell me how to do that. Is there any option in
GROMACS?
Please suggest.
Regards,
This requires some linear algebra, which is unfortunately not (yet)
implemented in Gromacs,
see the following mail for the formula:
http://www.gromacs.org/pipermail/gmx-users/2006-September/024014.html
Berk.
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