Hi all
I’ve came cross many MD works where system charge was balanced (neutralized) through adding some arbitrary counter-ions.
Why did they do that? What if simulating a charged system? Is it necessary to neutralized any charged system before MD simulation?
Bests
Hi all
I've came cross many MD works where system charge was balanced
(neutralized) through adding some arbitrary counter-ions.
Why did they do that? What if simulating a charged system? Is it necessary
to neutralized any charged system before MD simulation?
neutralizing your system may not be strictly required, but there are many
benefits to it and few cases, where neutralizing the system may cause
difficulties.
just do a little web search on the topic and you'll find a multitude of
discussions and recommendations.
axel.