I did minimization on a unit cell of HAP. It works fine with or without
restraints. The trouble starts when I prepare a supercell 15x15x4 size.
On 16 August 2016 at 17:33, Bill Ross <ross.cgl.ucsf.edu> wrote:
> Have you looked closely at atom 3277 (HA)?
>
> Bill
>
>
> On 8/15/16 10:25 PM, Neha Gandhi wrote:
> > NSTEP ENERGY RMS GMAX NAME
> NUMBER
> > > > 1 1.9642E+09 4.1580E+04 5.6744E+06 HA
> 3277
>
>
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--
Regards,
Dr. Neha S. Gandhi,
Vice Chancellor's Research Fellow,
Queensland University of Technology,
2 George Street, Brisbane, QLD 4000
Australia
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Received on Tue Aug 16 2016 - 01:30:02 PDT
