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 <[email protected]> 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
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