[gmx-users] Comparing Gromacs versions

Djurre de Jong-Bruinink djurredejong at yahoo.com
Fri May 17 14:21:18 CEST 2013

>You are doing simulations with a lot of water (and perhaps with charge groups), 

>and that is the case where an unbuffered group scheme has the best performance. 

>How much you like the physics is another story. 

Thank you for your answer. I didn't realize a system like this is already in the "lot of water"-regime (it makes sense though, ~95% of the particles is water). I could lower the water content a bit by reducing the solute to box distance (eg from 1.5 to 1.2/1.0nm), but that only saves a few percent. In practice it will mean that for any system containing soluble proteins, the group scheme will still be faster? Right?

Djurre de Jong

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