I would also suggest setting ncyc ~ 100 or so -- conjugate gradient
minimization tends to misbehave for highly strained structures, so you may
want to use more steepest descent steps to get to a better structure.
HTH,
Jason
On Wed, Jun 27, 2012 at 8:44 PM, case <case.biomaps.rutgers.edu> wrote:
> On Wed, Jun 27, 2012, Brandon Sim wrote:
>
> >
> > Will sander be able to snap the bond back to its equilibrium length?
>
> Worth a try: do minimization first, probably with SHAKE turned off.
>
> ...dac
>
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Jun 27 2012 - 20:30:02 PDT
