On Tue, Dec 6, 2011 at 5:17 PM, Yong Duan <duan.ucdavis.edu> wrote:
>
> Very good example, indeed!
>
> However, as far as I know, you can not simply change ntb from 0 to 1 to
> realize this. You need box information that requires editing prmtop and/or
> restrt.
>
This example would work if the box info was there (i.e. via solvateoct or
something). ntb=0 means don't use the (existing) box info, ntb=1 means use
the (existing) box info.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Dec 06 2011 - 15:00:04 PST
