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
===================================
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 Sun Aug 15 2010 - 23:00:03 PDT
