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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