[gmx-users] itp file for D2O

[Justin A. Lemkul]

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.

-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

========================================