> Dear Sir/Madam,
>
>
>
> I want to do a DS analysis with mm-gbsa.
>
>
>
> I have done mm-gbsa without DS (i.e. NM=0), the calculations up to Gtot can be finished without a problem. However, when I did the same calculation (same prmtop, same in files), but changing NM=1 and adding these several lines at the end of the file.
>
>
>
> .NM
>
> DIELC 4
>
> MAXCYC 1000
>
> DRMS 0.1
>
>
>
> However, I found the jobs cannot finish, the log file stop at "....Minimize structure, Calc entropy".
>
>
>
> When I open nmode_com.1.out file, I found the out file stopped at following lines.
>
>
>
> ===================================
>
> ......
>
> total memory resquired: 33312 4-character words
>
> Maximum nonbond pairs 5938650
>
> ASSERTion ' ier == 0 failed in nmode.f at line 106
>
> ===================================
>
>
>
> It seems to me that I have not enough memorry for the calculation. I have 8 G RAM installed in my workstation. Could you pls kindly suggest what's wrong with this error message?
>
>
>
> Best regards,
>
>
>
> Cat
>
>
>
> PS. Thanks for Paul's last reply on xleap.
>
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Received on Mon Aug 16 2010 - 03:00:03 PDT
