[gmx-users] replica exchange

Andrea C. Vaiana vaiana at lanl.gov
Fri Jan 13 00:17:51 CET 2006

Hi everyone,
Mine are still test runs so I still don't have an optimal temperature  
distribution... so I still have to work a bit to rule out problems  
due to this.

>> this is due to the different density, you will see that at high  
>> temperature fewer inteeractions are calculated.
> should this increase the speed ??

Actually I think it should... instead, my 2 replica run (~300 and 310  
K) is faster than my 20 replica one (~300 to ~510 K) by 20%. So I  
think it is not due to the fewer interactions... Could it be that at  
higher temperatures (lower density) the ewald summation gets slower  
because of a suboptimal distribution of particles in real and  
reciprocal space?
Anyway, I now know that 510K is too high for my system so I'll be  
doing more tests with a better distribution and then get back to this  
on the mailing list.

Andrea C. Vaiana
Post Doctoral Research Associate
Theoretical Biology and Biophysics
Mail stop K710, T-10
Los Alamos, NM 87545
Los Alamos National Laboratory

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