VMD-L Mailing List

From: Pavan Miriyala (pavan.kumar9111_at_gmail.com)
Date: Mon May 12 2014 - 00:59:46 CDT

Can we prepare amorphous SiO2 with only two atom types? That would be good
for applying potential.

Thanks & Regards,
Venkata Pavan Kumar. Miriyala
pavan.kumar9111_at_gmail.com,
contact number: +91-9032307746

On Mon, May 12, 2014 at 10:07 AM, Pavan Miriyala
<pavan.kumar9111_at_gmail.com>wrote:

> Dear axel,
> I suspect that the atoms designated "O1 to O8 and SI1 to SI4
> " are causing this error. Instead it should have two atom types to use
> properly with any potential.
>
> Thanks & Regards,
> Venkata Pavan Kumar. Miriyala
> pavan.kumar9111_at_gmail.com,
> contact number: +91-9032307746
>
>
>
> On Sun, May 11, 2014 at 8:14 PM, Axel Kohlmeyer <akohlmey_at_gmail.com>wrote:
>
>>
>>
>>
>> On Sun, May 11, 2014 at 9:53 AM, Pavan Miriyala <
>> pavan.kumar9111_at_gmail.com> wrote:
>>
>>> Dear sir/madam,
>>> I'm studying graphene-SiO2 interface properties using LAMMPS
>>> software. To prepare the data files for SiO2 and graphene I preferred VMD.
>>> Then I merged them using merge structures. In the data file of SiO2 the
>>> data is like this
>>>
>>>
>>
>> ​a) this is a LAMMPS and not a VMD question
>> b) this error has nothing to do with the data file.​
>>
>>
>>
>>> When I'm using tersoff potential it is giving me an error
>>> ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:275)
>>>
>>> Please help.
>>> Thanks & Regards,
>>> Venkata Pavan Kumar. Miriyala
>>> pavan.kumar9111_at_gmail.com,
>>> contact number: +91-9032307746
>>>
>>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>> College of Science & Technology, Temple University, Philadelphia PA, USA
>> International Centre for Theoretical Physics, Trieste. Italy.
>>
>
>