In theory, dH/dL (or dV/dL in thermodynamic integration) originated from the difference in enthalpies of two distinct states lambda and lambda+dL. I wonder how the Gromacs module calculates the value of dH/dL for each lambda point by performing only one simulation at lambda.
It depends on the mixing rule you employed. For linear mixing of end-state Hamiltonians, the value of dhdl is the same as the energy difference, while for non-linear mixing, it is calculated as the derivative of the alchemical Hamiltonian. Check the manual for details.
It simply calculates the energy difference for
the same set of coordinates at all different lambdas.
It depends on the mixing rule you employed. For linear mixing of end-state Hamiltonians, the value of dhdl is the same as the energy difference, while for non-linear mixing, it is calculated as the derivative of the alchemical Hamiltonian. Check the manual for details.
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