[AMBER] deltaG binding obtained from AmberTools 12 and 13 are different

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From: Xioling Chuang <xioling_c.hotmail.com>
Date: Mon, 2 Sep 2013 15:18:58 +0200

Dear All,

I have used MM/GBSA to calculate the delta G binding of DNA with Amber12 and AmberTools12. Next, I installed AmberTools13 and re-compiled Amber12. After re-calculating the delta G binding using the same input file (igb=2, other parameters were default), the obtained result (including NMODE) are different
AmberTools12: -70 kcal/mol
AmberTools13: -58 kcal/mol

Why did two versions provide different result? Which one is reasonable?

Best Regards,
Xioling

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Received on Mon Sep 02 2013 - 06:30:02 PDT