Hi,All:
I try to use nmode to calculate entropy, but I got the following error
message.
Total memory required : 970770053 real words
Total memory required : 36449606 integer words
Total memory required : 25980 4-character words
Maximum nonbond pairs 35934002
ASSERTion ' ier == 0 ' failed in nmode.f at line 106.
I checked mailing list and found some people got the same problem
before. This belong to memory issue. In addition to increase memory,
some people said they just cut off some parts which are far away from
binding region or change ismem=1 in the input file without calculating
eigenvectors.
My question is whether the above methods are reasonable. Actually, I
want to calculate the binding affinity by mm_pbsa. I have done other
parts except entropy. Does it mean the eigenvector is not necessary in
my situation? Are there some papers which just use binding region to
calculate entropy?
Thanks in advance,
Qi
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Received on Fri Apr 18 2008 - 21:18:15 PDT
