AMBER Archive (2007)

Subject: AMBER:

From: Catein Catherine (askamber23_at_hotmail.com)
Date: Tue Sep 04 2007 - 00:56:20 CDT

Dear Sir/Madam,

I am tyring to do the NMODE calculations for my GBSA study on a protein-drug complex. However, whenever, I tried to do the nmode calculation, the following error appears.

/home/amber8/amber8/exe/sander -O -i sanmin_com.in -o sanmin_com.1.out -c ./xxx.crd.1 -p ../xxx.prmtop -r sanmin_com.1.restrt not running properly

I noted from the archive list, it may be due to running out of memory, I noted in the "nmode_com.1.out" file.

Total memory required : 1604498109 real words

Total memory required : 60084374 integer words

Maximum nonbond pairs 59399549

In case that I cannot increase the physical memory of my workstation further, what should I do to carry out the NMODE calculation.

Best regards,

Annie
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