VMD-L Mailing List
From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Thu Feb 26 2004 - 03:46:52 CST
- Next message: Wagener, M. (Markus): "RE: atomselect within"
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- In reply to: Sichun Yang: "Hydrogen Bond Energy"
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On Wed, 25 Feb 2004 10:31:45 -0800 (PST) Sichun Yang wrote:
>
> Dear VMD users,
>
> I have a question on the hydrogenbond energy.
> How can I calculate it for one specific NH-CO pair along a long trajectory
> using VMD (Tkcon, command ...)?
hello sichun,
short answer: you cannot.
to explain: VMD does not know, which potentials
you have used. one thing that you can do is to extract the
relevant coordinates (using atomselect), write them to a file
and then write a short program to evaluate them from the
force-field parameters, you have used in your simulation.
best,
axel kohlmeyer.
>
> Thanks,
> Sichun
>
-- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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