Thanks for reply. It is the ewald one. And it give me the warning message. Does any one know how to adapt the carnal for it? Thanks a lot.
Best,
Ling
----- Original Message -----
From: "Bill Ross" <photoriot.yahoo.com>
To: <amber.heimdal.compchem.ucsf.edu>
Cc: <lz267.nyu.edu>
Sent: Tuesday, July 08, 2003 2:24 PM
Subject: Re: Distribution Min with truncated octahedron box
> > I want to select the waters around the solute
> > using INH2O with Distribution Min in Amber6.
> > The problem is that I used the truncated
> > octahedron box. I wandered whether the
> > calculation will be wrong because of the
> > box shape?
>
> The 'original' truncated octahedral box is handled
> by carnal (amber7 and I suspect amber6). The 'ewald
> truncated octahedral box' is not - amber7 carnal
> prints a warning about this situation, to check
> amber6, cd to src/carnal and 'grep -i oct *.c' to
> see if there's a message in util.c. I'm not sure
> which version of the box you'd be using, if it's
> the ewald one, some programming would be required
> to adapt carnal for it.
>
> Bill Ross
Received on Tue Jul 08 2003 - 19:53:01 PDT
