...@gromacs.org] on behalf
of Fabian Casteblanco [fabian.castebla...@gmail.com]
Sent: Tuesday, May 22, 2012 11:54 PM
To: gmx-users@gromacs.org
Subject: [gmx-users] Chemical Potential
Hello community,
I'm just trying to explore what kind of calculations one can do on
polymer systems (pure or in water
Hello community,
I'm just trying to explore what kind of calculations one can do on
polymer systems (pure or in water) in order to validate the force
field works accurately for that system. I know there are basics such
as density, volume, dH of vaporization, isothermal compressibility,
heat
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
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
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
Dear Gmx Users,
I am wondering whether it is possible to obtain in Gromacs chemical
potential e.g. of water in the protein - ligand system?
Please, advise me to do some further reading, suggest method, maybe
tutorial?
Thank you,
Steven
--
gmx-users mailing listgmx-users@gromacs.org
On 01/19/2012 11:34 AM, Steven Neumann wrote:
Does anyone can help?
Dear Gmx Users,
I am wondering whether it is possible to obtain in Gromacs chemical
potential e.g. of water in the protein - ligand system?
Please, advise me to do some further reading, suggest method, maybe
tutorial?
Thank
Thank you very much guys! I will search for some reading. If you can
suggest a tutorial I will appreciate.
On Thu, Jan 19, 2012 at 11:57 AM, René Pool r.p...@vu.nl wrote:
Hi,
If I understand the question correctly, you want to know the water
chemical potential in the water/protein/ligand
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