Dear Jason,
I thought that sander is able to descend to the local minimum but can't go
between minima; why would more steps in steepest descent make the energy
higher?
Thanks,
Brandon
On Wed, Jun 27, 2012 at 11:39 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Wed, Jun 27, 2012 at 11:19 PM, Brandon Sim <simpavid.gmail.com> wrote:
>
> > Dear Jason,
> >
> > Is ncyc > 100 better? I'm currently running ncyc=500, maxcyc=1000
> >
>
> It all depends on what you're trying to do. If you're trying to minimize
> to start dynamics, it likely doesn't matter. ncyc = 100, maxcyc = 1000
> will most likely converge to a lower-energy structure than
> ncyc=500/maxcyc=1000, but for dynamics I'm pretty sure either will do. The
> default value is 10, which can be too small for some highly strained
> structures, but my thought is that if 100 can't do it, you're in for an
> interesting time...
>
> 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 Thu Jun 28 2012 - 00:00:03 PDT
