Dear list,
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
Many thanks for your kind help.
Cheers,Siavoush
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Received on Sun Aug 25 2024 - 04:00:02 PDT
