Re: [gmx-users] itp file for D2O

2011-12-06 Thread Surya Prakash Tiwari
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

Re: [gmx-users] itp file for D2O

2011-12-06 Thread 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.

Re: [gmx-users] itp file for D2O

2011-12-06 Thread Surya Prakash Tiwari
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

[gmx-users] itp file for D2O

2011-12-06 Thread cuong nguyen
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