Hi,

Not 4.0, but it's in the pipeline for 4.1.

The issue is not doing it, but doing it clearly faster than explicit water MD, since water interactions are extremely optimized in Gromacs!

Cheers,

Erik

On Oct 9, 2008, at 2:38 PM, Arthur Roberts wrote:

Hi, all,

I know this question might seem almost heretical because I am aware of the issues with implicit water md. I actually prefer explicit waters because I think it more realistically represents the water environment. However, the problem with explicit waters is that the calculation is time consuming. I am collaborating with industry and we need a relatively rapid way to do MD that doesn't require a computer cluster. Therefore, I was wondering if Gromacs 4.0 will be able to do implicit water calculations that will significantly speed up the calculation? I know the previous version didn't. Your input is much appreciated.

Best wishes,
Art Roberts
University of Washington
Seattle, WA

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