[gmx-users] Microcanonical

A B n.ellen at hotmail.com
Mon May 22 16:19:27 CEST 2006

>You should use neither, at least not for Coulomb. Only PME can be used for 
>systems containing charges. For system containing exclusively neutral 
>molecules, you can use a shift function, if the cut-off is longer than the 
>range of the interaction. For water that would be roughly 1.2 nm.

Be that as it may, but for the more limited question discussed here 
(stability of NVE simulations) it seems that either a reasonable cutoff 
method ("shift") or PME can be used.

Dags att rensa vinden? Eller fylla den? http://www.msn.se/koposalj

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