Hi,
if you are referring to the radiopt keyword in sander.APBS then if you set
it to 0 the PB solver will use both charge and radius information from the
prmtop file. Unless you wish to modify the charge and/or radius values you
don't need any additional files.
Good luck,
Robert
On Mon, Dec 28, 2009 at 07:12:07PM +0900, Youn Kyeung Lee wrote:
> Hi,
>
> I have a question about radiopt in APBS.
> In manual, it says, if I set radiopt as 0, the radii from prmtop files are
> used for PB calculation.
> I wonder that APBS also reads charges from prmtop file.
> Do I need another file for setting the same charges as those in prmtop file?
>
> Thank U
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Received on Mon Dec 28 2009 - 08:00:03 PST
