> As seems from the manual, a Coulombic potential is computed on the points
> of a grid (with a default grid-spacing of 1 angstrom). The ions are then
> placed in the best positions following this potential (for DNA them use
> to be placed near P groups).
>
> In this case, the electrostatic potential is not recomputed after each ion
> addition. Alternative procedures, that consider recomputation of potential
> after each ion is placed, have been published elsewhere, (see
> Proteins,(2001), 45, 428-4379), although for DNA this issue will not
> be critical.
The electrostatic potential is recomputed after adding each
ion, unless someone has rewritten the code.
Bill Ross
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Jan 22 2004 - 17:53:01 PST
