[gmx-users] Is the new version of Gromacs going to be able to do implicit water md?

Arthur Roberts aroberts99163 at yahoo.com
Thu Oct 9 23:38:12 CEST 2008

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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