[gmx-users] itp file for D2O

Justin A. Lemkul jalemkul at vt.edu
Wed Dec 7 02:34:11 CET 2011



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
>>
>>
>>
>> --
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

-- 
========================================

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

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



More information about the gromacs.org_gmx-users mailing list