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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 15 2016 - 07:30:02 PST
