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
_________________________________________________________________
Hotmail: Powerful Free email with security by Microsoft.
https://signup.live.com/signup.aspx?id=60969
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jun 13 2010 - 08:30:03 PDT
