A uncertainty about trajectory file in g_mmpbsa caculation
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王宁
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Mar 23, 2020, 9:53:36 AM3/23/20
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Hi everyone!
I just want to use g_mmpbsa tool for protein to protein binding energy calculation. And I had noticed that the trajectory file (*.xtc) didn't have any water or salt molecules in tutorials. Don't g_mmpbsa tools need water and salt components for calculation? or some solvation model had inserted into g_mmpbsa program to be considered. So, please tell me how do I tackle the trajectory file, to keep or discard the water?