> 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,
>
>
>
> Cat
>
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Received on Sun Jun 13 2010 - 09:30:05 PDT
