On Wed, Feb 16, 2005, Stern, Julie wrote:
>
> Warning: Although EWALD will work with belly
> (for equilibration), it is not strictly correct!
The pressure calculation is not accurate with a belly defined; if you
have just a small belly, the problem is correspondingly small.
Of course, lots of other things are obvious unphysical with a belly as well;
as the statement indicates, it is primarily used for equilibration
calculations, where the details are going to be thrown away anyway.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Feb 16 2005 - 17:53:01 PST
