Dear Amber users,
I am trying to use mm_pbsa to calculate free energy for protein molecules.
It is a big molecules, having 9536 atoms totally.
So far, I got enthalpy results well. But when I calculated entropy using nmode,
I met memory problem, errors like:
Total memory required : 409700851 real words
Total memory required : 46084583 integer words
Maximum nonbond pairs 45462879
ASSERTion ' ier == 0 ' failed in nmode.f at line 105.
I am wondering whether I can find a way to get around this problem.
Now I am using amber8 in SGI Origin 300 with 8 cpus and 4 GB memory. What kind
of computational system do I need to get this done?
Thanks!
Wei Chen
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Received on Tue Aug 02 2005 - 04:53:03 PDT
