[MMTK] forwarded message: Introducing a new force-constant on a particular residue

Konrad Hinsen research at khinsen.fastmail.net
Mon Aug 12 13:21:35 UTC 2013

------- start of forwarded message -------
From: mmtk-bounces at starship.python.net
To: mmtk-owner at starship.python.net
Subject: Auto-discard notification
Date: Mon, 12 Aug 2013 08:36:07 +0000

The attached message has been automatically discarded.
From: Sandhya Tiwari <Sandhya.Tiwari at mbi.uib.no>
To: mmtk at starship.python.net
Subject: Introducing a new force-constant on a particular residue
Date: Mon, 12 Aug 2013 10:20:15 +0200

Hi everyone,

I am trying to find a way to mimic a perturbation at a given residue position and
examining the difference in the fluctuations as a result of this on the structure. I
would like to halve the force-constant at this given residue position i, and recalculate
the modes accordingly, using the C-alpha forcefield. Has anyone tried this before? Is
there a way I could do this and still receive an MMTK modes object, with the
fluctuations etc. as an attribute? I would ideally like to avoid rediagnolising the
Hessian on my own so that I could get values that I can compare to the original
structure's modes.


------- end of forwarded message -------

More information about the mmtk mailing list