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From: Catein Catherine <askamber23.hotmail.com>
Date: Sun, 13 Jun 2010 23:20:45 +0800

Dear Sir/Madam,


I did a calculation twice, each 10 ns, start with the same prmtop and inpcrd files. Both systems comes to a constant ETOT energy after 2ns. RMSD less than 2.5A and become stable after 2ns.


However, I found the results from the two runs are different.


Then, I do the GBSA analysis. I found the MM/GBSA total energies are different by ~6 kcal/mol.


Could you mind to share your experience with me if it is a reasonable results?


Best regards,


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Received on Sun Jun 13 2010 - 08:30:03 PDT
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