[gmx-users] itp file for D2O

[Surya Prakash Tiwari]

Surya Prakash Tiwari



On Tue, Dec 6, 2011 at 20:34, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Surya Prakash Tiwari wrote:
>>
>> Hi,
>>
>> I think you simply use #include "spce.itp" in your topology file.
>> Please see http://www.gromacs.org/Documentation/Include_File_Mechanism
>>
>
> This will not give D2O - the SPC/E water model is for H2O.  I would suggest
> to the OP to search for a suitable D2O model.  I suspect there is one out
> there.

I meant that he usually uses #include "spce.itp" for SPC/E water
model. Sorry abt the confusion.
>
> -Justin
>
>> Thanks.
>>
>> Surya Prakash Tiwari
>>
>>
>>
>> On Tue, Dec 6, 2011 at 19:53, cuong nguyen <nvcuong68 at gmail.com> wrote:
>>>
>>> Dear GROMACS users,
>>>
>>> I usually use spce.itp file for water solvent in my simulation. However,
>>> now
>>> I want to change this solvent to deuterium monoxide (D2O).
>>>
>>> Please let me know if I have to change this itp file? if yes, where can I
>>> find this file?
>>>
>>> Thank you very much.
>>>
>>> Best regards,
>>>
>>>
>>> Nguyen Van Cuong
>>> PhD student - Curtin University of Technology
>>> Mobile: (+61) 452213981
>>>
>>>
>>>
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>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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