through others first, and I do not know what you wished to do completly.
Stephan Watkins
Gesendet:Montag, 15. Juli 2013 um 19:25 Uhr
Von:lloyd riggs lloyd.ri...@gmx.ch
An:Discussion list for GROMACS users gmx-users@gromacs.org
Betreff:Aw: Re: [gmx-users] How to calculate enthalpy
Whats
Sure, you can.
Dr. Vitaly V. Chaban
On Mon, Jul 15, 2013 at 8:38 AM, pooja_gu...@nccs.res.in wrote:
Hi
I want calculate the enthalpy of water molecule corresponding to protein
folded and unfolded state.
How much a single water molecule (enthalpy and free energy) contribute in
folding ?
On 07/15/2013 10:20 AM, Dr. Vitaly Chaban wrote:
Sure, you can.
Dr. Vitaly V. Chaban
I've got a question for it. Why the calculated entropy is negative?
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Thanks Vitaly
but how??
let's say the difference between unfolded to folded protein is 100 water
molecules. What is the correct procedure to calculate (theoretically) the
entrapy correspond to single water molecule for stabilizing/destabilizing
the protein.
help me
Sure, you can.
Dr.
H = U +pV, all these terms are available through g_energy.
Your resulting values will be per mole, so I would perform no additional
normalization.
Personally, I would simulate all cases (folded, unfolded, etc) with the
same number of waters -- to avoid any possible artifacts.
Dr. Vitaly V.
Whats the energy of each waters hydrogen bonding strength respective of each one...as they vary by a couple kcal/mol according to the new IUPAC standard deffinition of hydrogen bonds (2011)? And the energy of the internal structural hydrogen bonds that were disrupted? Assuming no acidic
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