Hi
I need some suggestion for MMPBSA calculation.
First I have done MD for 10ns and then have carried out aMD for 300ns.
Now I am planning to do MMPBSA .
Now the place where I am struck is that in my MMPBSA calculation should I use the .crd files generated after 10ns of MD or from 300ns of aMD.
Because I don't know the maths behind MMPBSA development, is it developed to take into account .crd files from aMD?
If not then will 10ns MD .crd will be sufficient to go for MMPBSA calculations?
Thanking you,
Abhishek
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Received on Fri Jul 29 2016 - 12:30:03 PDT
