[gmx-users] Question PME+charged groups
lindahl at stanford.edu
Thu May 16 20:51:58 CEST 2002
David van der Spoel wrote:
>On Wed, 15 May 2002 ehab at biof.ufrj.br wrote:
>>Sorry if this question sounds trivial, but there is any sense in using charged
>>groups with PME calculations?
>Yes, that's when you need it most. Preferably your system should be
I'm not quite sure how you're thinking here David; Of course the total
system should be neutral, but it isn't actually necessary to group atoms
into neutral (or nearly neutral) charge groups. The reason we do it is
that that it makes the neighborsearching faster - we only need to search
charge group centers! Unless you have extremely large charge groups it
won't affect the result, so it's a win-win.
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