Surya Prakash Tiwari
On Tue, Dec 6, 2011 at 20:34, Justin A. Lemkul 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
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.
Hi,
I think you simply use #include "spce.itp" in your topology file.
Please see http://www.gromacs.org/Documentation/Include_File_Mechanism
Thanks.
Surya Prakash Tiwari
On Tue, Dec 6, 2011 at 19:53, cuong nguyen wrote:
> Dear GROMACS users,
>
> I usually use spce.itp file for water solvent
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 C
4 matches
Mail list logo