for a gas phase calculation you probably should not use a cutoff (make it
very large, longer than your system diameter)
On Thu, Mar 25, 2010 at 2:02 PM, Dian Jiao <oscarjiao.gmail.com> wrote:
> It works. And I need to set the cut value bigger than the default (8.00),
> otherwise it will complain "unreasonably small cut for non-periodic run".
> Thanks
>
> On Thu, Mar 25, 2010 at 11:50 AM, case <case.biomaps.rutgers.edu> wrote:
>
> > On Thu, Mar 25, 2010, Dian Jiao wrote:
> >
> > > Here is the input file of the minimization:
> > > min in gas
> > > &cntrl
> > > imin=1,maxcyc=500
> > > /
> >
> > This won't work: the default value for ntb is 1 (for a periodic
> > simulation);
> > if you need a gas-phase result, you need to set ntb=0. I'd also
> recommend
> > setting igb to 6 (see the manual for details).
> >
> > ...dac
> >
> >
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Received on Fri Mar 26 2010 - 09:00:02 PDT
