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 - 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. I meant that he usually uses #include "spce.itp" for SPC/E water model. Sorry abt the confusion. > > -Justin > >> 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 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@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-requ...@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 > > ======================================== > -- > gmx-users mailing list gmx-users@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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
