Dear All,
Does anyone know the equation used to calculate the dH and dH/dl in free energy
calculations via gromacs (other than looking at code that looks like
3*pi/(pi-.....). That or the actual reference for it. I found a couple
references for the gromacs use of the free energy but none have any of the math
(actual equations used).
Basically, I wanted to apply it to something smaller than the system in its
entirety, but only have at hand the normal kinetics and thermo text book with
associated math...and know there's 200 ways to skin a cat.
I can get things done from those alone, but wanted to keep to the same
equations and relations.
Sincerely,
Stephan Watkins
University of Bern
Insel-University Hospital
Allergy, Rheumatology and Immunology
Bern 3011, Switzerland
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