[gmx-users] How to calculate enthalpy

pooja_gupta at nccs.res.in pooja_gupta at nccs.res.in
Mon Jul 15 09:38:04 CEST 2013


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 ?
Can we calculate enthapy from g_energy?

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