[gmx-users] Positioning ions consistently

[Anton Feenstra]

David van der Spoel wrote:
> 
> On Wed, 10 Apr 2002, Anton Feenstra wrote:
> 
> >Lieven Buts wrote:
> >>
> >>   Would it be necessary/useful/pointless to try and
> >> position the ions more consistently for the different
> >> structures? Or maybe to leave the ions out altogether?
> >
> >My suggestion would be to leave them out. I think David also mentioned
> >this a while ago on the list, the artefacts you can expect from adding
> >ions (e.g. insufficient sampling) and from other sources (forcefield,
> >limitations of Ewald LR forces) are bigger than from a net charge of
> >the system.
> 
> It was Erik who said that for small charge (1 or 2). However in this case
> I would definitely use ions, if only to please the future referees of your
> work, but also for Ewald summation etc. Check the concentration of ions in
> your box.

- I stand corrected - 

;-)

-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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