[gmx-users] Opinion: Can position restraining waters increase the speed of the md simulation?

Arthur Roberts aroberts99163 at yahoo.com
Fri Oct 10 20:25:38 CEST 2008

> Hi, all,

In a previous email, I asked about the availability of implicit water  
calculations in Gromacs 4.0, which might be available in Gromacs 4.1.   
In the meantime, I was wondering if I position restrained waters that  
are 6 Angstroms from the protein, would that increase the speed of md  
simulation, if I have a water shell that extends 15 Angstroms.  I  
would appreciate your input.

Best wishes,
Art Roberts
University of Washington

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