[AMBER] simulating with "gbsa=1" on gpu give only 0.18ns per/day

From: Thakur, Abhishek <axt651.miami.edu>
Date: Tue, 15 Nov 2016 15:01:41 +0000

Hi everyone,

I am trying to do (GB/SA) calculation with intrinsic water model. In my simulation I also want to include surface area so I was planning to use "gbsa=1" .

As I am running on GPU I am getting only 0.18ns per day only, bust as soon I am removing "gbsa=1" I am getting decent speed of 10ns per day.

So simulating while use "gbsa=1" seems to be impossible.

Can anyone suggest me what should I do?

This is my script

  ntpr=500, ntwx=500, ntwr=10000,

Thanking you,

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Received on Tue Nov 15 2016 - 07:30:02 PST
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