[AMBER] MM-PBSA result

From: asdda asa <nadaafiva.gmail.com>
Date: Wed, 25 May 2016 06:20:43 +0800

Dear Amber,

I am performing the molecular dynamic simulation for some ligand-protein
complexes. However, I have been disturbed with sudden stop of MD running
due to electricity problem. So I rerun the simulation starting at the last
step and to achieve 6 nano second length, I have 30 MD files. I plan to
perform MM-PBSA calculation using the 30 MD files. My question, will the
MM-PBSA results be affected by number of MD files? In other words, for the
same ligand-protein complex, will the MM-PBSA result be different between
one calculated from single MD file compared to other calculated from many
MD files?

I am so sorry if my English confusing.


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Received on Tue May 24 2016 - 15:30:02 PDT
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