[AMBER] problems of results of decomposition

From: Qinghua Liao <fantasticqhl.gmail.com>
Date: Thu, 22 Dec 2011 11:16:02 +0100

Dear amber users,

I have done a energy decomposition using mm_pbsa.pl, but the result is
really strange. The TGBTOTs of two ASP are -42.85 and -39.55 kcal/mol,
while their TPBTOTs are 5.74 and 8.16 kcal/mol. The results are
contradicted in terms from contribution to binding. And also there are
some other such contrdictions which can be clear in the attached file. The
attached file is the plots of the TGBTOTs (black line) and TPBTOTs (red
line). Could someone give me a suggestion? Thanks very much!

By the way, are the values of TGBTOT of the two ASP a little too big?

Best Regards,

AMBER mailing list

(image/png attachment: decomp.png)

Received on Thu Dec 22 2011 - 02:30:03 PST
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