On Fri, May 13, 2005, Hayden Eastwood wrote:
> 2. If not, which of the 2 strategies is the lesser of evils?
>
> i. i.e. "floating"
> type calculation: no net charge for unit but inaccurate connect atom charges
>
> ii. "cutting" type
> calculation: accurate connect atom charge but overall residue charge is
> non-zero
"i" is definitely better than "ii". See also the reply from Prof. Dupradeau.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri May 13 2005 - 17:53:00 PDT
