[gmx-users] switching and shifting in GMX 4.6 on GPUs

Jesper Sørensen jesorensen at ucsd.edu
Thu Jan 24 21:43:30 CET 2013

Dear GMX developers,

Thanks so much for the GMX 4.6 release. Testing on GPUs has shown impressive speed-ups.

I have a question however, regarding the missing "switching and shifting" for non-bonded interactions.
I looked at the developer zone website and saw this comment below:

* Features currently not supported by the new GPU and SSE kernels:
** Switch and shift interactions (but those are not important, as there is an exact cut-off)

While the statement maybe true that they are not "important", some force fields are very particular about the use of switching and shifting, as it is integral to the FF development.
So to my question, is there a timeframe for these features being implemented?

I realized things like this take time, so I am merely asking out of curiosity. 

Best regards,

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