Re: [Towhee-users] nmolty error - towhee

[Mohan M. <mar...@gm...>]

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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>>>>>>
>>>>>>
>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> 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
>>>
>>>