[gmx-users] itp file for D2O

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

Re: [gmx-users] itp file for D2O

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 nvcuon...@gmail.com wrote: Dear GROMACS users, I usually use spce.itp file for

Re: [gmx-users] itp file for D2O

Surya Prakash Tiwari On Tue, Dec 6, 2011 at 20:34, Justin A. Lemkul jalem...@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 -