[AMBER] Error during MMPBSA calc.

From: Jagan Mohan <o.jagan.gmail.com>
Date: Fri, 19 Mar 2010 19:32:13 +0530

Dear Amber users,

I am doing a binding energy calculation for a system of mine which contains
about 30000 atoms. While running the calculation, I get the following error


MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded


I dont get the output after this. My log file stops at this line

Processing PB PBTOT
        Doing 1 PB PBSOL
        Doing 1 MM GAS
        Doing 1 PB PBSOL
        Doing 1 MM GAS
        Doing 1 PB PBSOL
        Doing 1 MM GAS

=>> Calc delta from raw data


Could anyone please tell me how i could rectify this error.

Thanks in advance

Best
Jagan Mohan
JRF
IIT Madras
India 



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Received on Fri Mar 19 2010 - 07:30:02 PDT
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