I believe the SA part of GBSA has not been ported to GPUS.
adrian
On 11/15/16 8:01 AM, Thakur, Abhishek wrote:
> 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
>
> imin=0,irest=1,ntx=5,
> nstlim=10000000,dt=0.001,
> ntf=2,ntc=2,ntb=0,
> igb=8,gbsa=1,cut=9999.0,rgbmax=15.0,
> ntpr=500, ntwx=500, ntwr=10000,
> saltcon=0.2,
> temp0=300.0,
> ntt=1,tautp=1.0,
> nscm=0,
>
>
>
>
> Thanking you,
>
> Abhishek
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Tue Nov 15 2016 - 07:30:03 PST
