Have you looked closely at atom 3277 (HA)? Note the high gradient.
On 8/16/16 1:00 AM, Neha Gandhi wrote:
> 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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Received on Tue Aug 16 2016 - 01:30:03 PDT
