[gmx-users] implicit solvent

Stefano Piana piana at inorg.chem.ethz.ch
Thu Nov 7 08:59:41 CET 2002

Erik Lindahl wrote:

> Before you get too excited - let me stress that implicit solvent is 
> usually not a good idea. Due to the complexity of the interactions it is hard 

> to do the innerloop in assembly or to tabulate it, and it really isn't faster 

> than simulating the system with water 
> The only thing it is really useful for is energy evaluations for single 
> structures, since we avoid the noise from the water, and perhaps energy minimizations.

I think you are right for what concerns the speed of the calculations, however 
   don't underestimate the advantage of getting rid of the solvent noise, 
degrees of freedom and viscosity. Eliminating solvent viscosity could speed up 
considerably large conformation changes and eliminating solvent noise and 
degrees of freedom is extremely helpful for scripts that exploit 
parallelization in a parallel tempering scheme.
Since this is my case :-)), I am really looking forward for this new release!



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piana at inorg.chem.ethz.ch

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