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Re: [lammps-users] Fwd: Moltemplate Execution
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Re: [lammps-users] Fwd: Moltemplate Execution


From: Andrew Jewett <jewett@...1937...>
Date: Fri, 6 Oct 2017 14:39:16 -0700

I confess.  I get a little bit fatigued as well.  We should probably
move this discussion off the mailing list.

On Fri, Oct 6, 2017 at 2:02 PM, R. Varsha <varsharani.0909@...24...> wrote:
> Yes exactly every person has a different issue which will be obviously
> specific to his or her.
>
> And people can delete the mails from their inboxes....I think.
>
> And I didn't mention that only Andrew will answer. If someone knows
> something regarding the problem, they can also answer.
>
>
>
>
> Thanks.
>
> On Sat, Oct 7, 2017 at 2:22 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
>>
>>
>>
>> On Fri, Oct 6, 2017 at 4:48 PM, R. Varsha <varsharani.0909@...24...>
>> wrote:
>>>
>>> Hello Axel,
>>>
>>> I am creating data for lammps via moltemplate. Then whats the problem in
>>> this thread.
>>
>>
>> the problem is that you are asking something that is very specific to you.
>>
>>>
>>> And you are not responsible for moltemplate ...right? So its better that
>>> let Andrew make an answer.
>>
>>
>> yes, but please note that this is the "lammps-users" mailing list and not
>> the "moltemplate-users" mailing list.
>> all i am suggesting is, that you stop copying the lammps-users mailing
>> list and especially stop polluting people's inboxes with (large)
>> attachments, that they don't care about.
>>
>> nothing is keeping you from e-mailing andrew directly, and since it is
>> only his answer that you want, then it is just logical, that you should only
>> e-mail him.
>>
>> axel.
>>
>>
>>>
>>>
>>> Thanks,
>>> R. Varsha
>>>
>>> On Sat, Oct 7, 2017 at 2:08 AM, Axel Kohlmeyer <akohlmey@...24...>
>>> wrote:
>>>>
>>>> hi guys,
>>>>
>>>> i think this is becoming *very* specific and not really of interest to
>>>> all of the lammps-users subscribers.
>>>> this i suggest that you please move this thread off the mailing list.
>>>> especially, if you keep attaching large uncompressed files.
>>>>
>>>> thanks,
>>>>      axel.
>>>>
>>>> On Fri, Oct 6, 2017 at 4:25 PM, R. Varsha <varsharani.0909@...24...>
>>>> wrote:
>>>>>
>>>>> Dear Andrew,
>>>>>
>>>>> I went through the first option that is to fix the issues in my pdb
>>>>> file. Therefore, I checked my pdb file very carefully, there are no any
>>>>> incorrect positions of atoms. I found the issues in system.data file
>>>>> regarding atom's coordinates. I think...at the time of processing of
>>>>> moltemplate, something went wrong. Thats why I got incorrect system.data
>>>>> file. It is not taking correctly the atom coordinates values from pdb file.
>>>>>
>>>>> Here I have attached my pdb file & system.data file.
>>>>> Please help me to debug the issue. I would be always thankful to you if
>>>>> will get correct data from moltemplate.
>>>>>
>>>>> Thanks & Regards,
>>>>> Varsha
>>>>>
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
>>>> College of Science & Technology, Temple University, Philadelphia PA, USA
>>>> International Centre for Theoretical Physics, Trieste. Italy.
>>>
>>>
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
>> College of Science & Technology, Temple University, Philadelphia PA, USA
>> International Centre for Theoretical Physics, Trieste. Italy.
>
>