[gmx-users] Chemical potential of protein

[Steven Neumann]

I want to calculate some thermodynamics property of the protein in vacuum -
It can be chemical potential, free energy or surface tension. Just thinkin
of something very simple. I want to use this property to coarse grain my
protein and develope the force field for it. Would you suggest some easy
thermodynamic property?

Steven

On Tue, Apr 24, 2012 at 11:09 AM, Erik Marklund <erikm at xray.bmc.uu.se>wrote:

> Hi,
>
> Could you explain what you aim to do in more detail?
>
> 24 apr 2012 kl. 11.34 skrev Steven Neumann:
>
> Dear Gmx users,
>
> Will standart Widom technique to calculate the chemical potential (e.g.
> for water where we introduce extra water molecule and the interaction
> energy is compared using integrator: tpi) for the protein in vacuum? So in
> this case shall I introcuce extra protein and do it as with water?
>
> Thank you
>
> Steven
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> -----------------------------------------------
> Erik Marklund, PhD
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
> phone:    +46 18 471 6688        fax: +46 18 511 755
> erikm at xray.bmc.uu.se
> http://www2.icm.uu.se/molbio/elflab/index.html
>
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