Hi everybody.
I wonder how the "sign convention" of GROMACS (or better g_energy ) is: Is U(state_i):= <E_tot (state_i)>_t correct or do i have to choose the other sign U(state_i)= -1.0* <E_tot (state_i)>_t ? (<>_t denotes the time average)
I need the correct sign for further calculations since i need to add something (-T\Delta S) to the difference of the inner energy of two states: \Delta F=\Delta U -T\Delta S (for T=const)
Thank you for your reply
John
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