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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