[gmx-users] RE:dhdl calculations

lloyd riggs lloyd.riggs at gmx.ch
Sun Feb 12 09:58:27 CET 2012

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.


Stephan Watkins

University of Bern
Insel-University Hospital
Allergy, Rheumatology and Immunology
Bern 3011, Switzerland
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