The results that I am reporting are after I set scee = 1.2
Thanks,
Seth
On Fri, May 2, 2008 at 3:28 PM, David A. Case <case.scripps.edu> wrote:
> On Fri, May 02, 2008, Seth Lilavivat wrote:
> >
> > It is only the 1-4 EEL that is different, and I am using a dielectric of
> 1.0
> > for both the sander and nmode. Thank you for the heads up, I will
> > investigate any further differences... hopefully I can find something.
>
> sounds like scee to me...remember that the default value is different in
> nmode
> than in sander, so you have to set this explicitly.
>
> ...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed May 07 2008 - 06:07:12 PDT
