Re: [Towhee-users] nmolty error - towhee
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Re: [Towhee-users] nmolty error - towhee
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From: Mohan M. <mar...@gm...> - 2014-04-10 08:18:10
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Hello Sir,
Thanks for a reply. I thought kaolinite contains Al, Si,O
atoms nmoletyp=3 but kaolinite + methane are just two molecules. Sorry for
my confusion. Thanks a lot for clearing my confusion.
Thanks & regards
Mohan
On Thu, Apr 10, 2014 at 7:22 AM, Michael Greenfield
<gre...@eg...>wrote:
> nmolectyp = number of molecule types, not number of molecules
>
> The number of molecules of each type is entered elsewhere. It is
> important to read the documentation carefully and repeatedly.
>
>
> On Thu, 10 Apr 2014, Mohan Maruthi wrote:
>
> Hello experts,
>> Thanks for a quick reply. Can you just elaborate on nmolectyp.
>> What would the possible value for nmolectyp [ define nmolectyp]. I
>> thought
>> it is the number of molecules that we are adding to system [ methane to
>> kaolinite] , here we give nmolectyp as 1, 50, would be number of molecules
>> we are adding to system.
>>
>> I think this is foolish doubt but could not understand nmolectyp, can you
>> please explain me nmolectyp?
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 11:15 PM, Michael Greenfield
>> <gre...@eg...>wrote:
>>
>> Also note that you are asking about 3 _atom_ types, each of which is part
>>> of the same molecule. The entry you are asking about is the number of
>>> _molecule_ types.
>>>
>>> Example: a system of methane, ethane, and propane could have 3 molecule
>>> types, and each molecule has atoms of C and H.
>>>
>>> (The number of atom types could be 2 or more, depending on the force
>>> field. Towhee should be able to figure that out automatically.)
>>>
>>> read the towhee_input documentation web page in detail. Follow it line
>>> by
>>> line.
>>>
>>> -------------------------------------------
>>> Michael L. Greenfield
>>> Associate Professor of Chemical Engineering
>>> Victor J. Baxt Chair of Polymer Engineering
>>> University of Rhode Island
>>> Kingston, RI 02881
>>>
>>> Tel: (401)874-9289
>>> Fax: (401)874-4689
>>>
>>> Email: gre...@eg...
>>>
>>>
>>> On Wed, 9 Apr 2014, Mohan Maruthi wrote:
>>>
>>> Hi all,
>>>
>>>> I have a kaolinte system which contains 3 types of atoms, Al,
>>>> Si
>>>> and O. I give the following towhee input,
>>>>
>>>> inputformat
>>>> 'Towhee'
>>>> random_number_generator
>>>> 'RANLUX'
>>>> random_luxlevel
>>>> 3
>>>> random_seed
>>>> 1302552
>>>> random_allow_restart
>>>> T
>>>> ensemble
>>>> 'uvt'
>>>> temperature
>>>> 298.15d0
>>>> nmolty
>>>> 2
>>>> nmolectyp
>>>> 2 10
>>>>
>>>> When i give nmolty as 3, it gives me the following error "Error reading
>>>> integer array for label nmolectyp", Can you please help me solve this.
>>>>
>>>>
>>>> Thanks & regards,
>>>> Mohan
>>>>
>>>>
>>>> On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura
>>>> <afd...@gm...>wrote:
>>>>
>>>> Hi Mohan,
>>>>
>>>>>
>>>>> the error is related to just a few lines in the input, no need to
>>>>> attach
>>>>> the coords (and files may zipped if needed).
>>>>>
>>>>> and you have sent the input which didn't produce any errors according
>>>>> to
>>>>> your original message.
>>>>>
>>>>> Please answer again within the list and add only the relevant
>>>>> information
>>>>> this time.
>>>>>
>>>>> best
>>>>>
>>>>> Andre
>>>>>
>>>>>
>>>>>
>>>>> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <
>>>>> mar...@gm...>
>>>>> wrote:
>>>>>
>>>>> Thanks for quick reply,
>>>>>
>>>>>> Please find the attached input file.
>>>>>> As I cannot upload input file to towhee mailing list , I am directly
>>>>>> mailing to you.
>>>>>>
>>>>>>
>>>>>> Thanks & regards,
>>>>>> Mohan
>>>>>>
>>>>>>
>>>>>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>>>>>> afd...@gm...> wrote:
>>>>>>
>>>>>> Hi Mohan,
>>>>>>
>>>>>>> it's hard to answer without the input lines for these two options,
>>>>>>> but
>>>>>>> apparently you should have declared a list of three integer for
>>>>>>> nmolectyp
>>>>>>> (your description suggests you declared only two).
>>>>>>> best,
>>>>>>> Andre
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <
>>>>>>> mar...@gm...
>>>>>>>
>>>>>>>> wrote:
>>>>>>>>
>>>>>>>
>>>>>>> Hi all,
>>>>>>>
>>>>>>>> I want to perform energy bias MC simulations using
>>>>>>>> towhee
>>>>>>>> on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>>>>>> Si(silicon) and oxygen.
>>>>>>>> In towhee_input file , I mentioned
>>>>>>>>
>>>>>>>> nmolty =3, which gives me the following error. Error reading integer
>>>>>>>> array for label nmolectyp, but when i give nmolty as 2 it works
>>>>>>>> fine. Can
>>>>>>>> you please tell me where I am making mistake.
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> Thanks
>>>>>>>> Mohan
>>>>>>>>
>>>>>>>>
>>>>>>>> ------------------------------------------------------------
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>>>>>>>> _______________________________________________
>>>>>>>> Towhee-users mailing list
>>>>>>>> Tow...@li...
>>>>>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>> --
>>>>>>> _____________
>>>>>>>
>>>>>>> Prof. Dr. André Farias de Moura
>>>>>>> Department of Chemistry
>>>>>>> Federal University of São Carlos
>>>>>>> São Carlos - Brazil
>>>>>>> phone: +55-16-3351-8090
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>
>>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> Prof. Dr. André Farias de Moura
>>>>> Department of Chemistry
>>>>> Federal University of São Carlos
>>>>> São Carlos - Brazil
>>>>> phone: +55-16-3351-8090
>>>>>
>>>>>
>>>>>
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