AMBER Archive (2009)

Subject: [AMBER] Why..QM/MM

From: s. Bill (s_bill36_at_yahoo.co.uk)
Date: Sat Aug 08 2009 - 06:26:46 CDT

Dear AMBER
Why? I did one QM/MM minimization using PM3 level for a metalloprotein. When I specify using only one node (8 CPUs), it's run without any problem. But, when I asked for 4 nodes (4 x 8 =32), it stops after 150 step and doesn't make any more response for more than one day.
Could you tell me why? By the way, I am using sander.MPI of AMBER10 in both cases.
Thanks in Advance
S. Bill

      
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