On Sun, Aug 25, 2024, Siavoush Dastmalchi via AMBER wrote:
>Is that OK to just add up the results for mmpb(gb)sa (with entropy variable
>uncommented) and nab nmode entropy to get the delta G binding? e.g.,
>
>mmgbsa ==> DELTA TOTAL -52.8387
>nab nmode ==> DELTA S total= -6.5050
>then delta G binding = -46.3337
Be sure to check units here. mmgbsa is probably using kcal/mol, whereas an
entropy difference is likely to be in units of cal/mol-K. But I'm just
guessing here, so check carefully what is going on. (I don't know what sort
of calculation you are doing here, so I can't begin to even know what
numbers might make sense.)
....dac
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Received on Tue Aug 27 2024 - 20:30:02 PDT
