Inside GROMACS folder go share/top/ you will find folders for force fileds like gromos53a5.ff/ there are files with water topology like tip3p.itp you can write your own using them as examples.
On Tuesday, April 25, 2017 12:58 AM, Ommair Ishaque <omm...@udel.edu> wrote: Hi, I am Phd physics phd student at University of Delaware. I am using GROMACS for calculation of solvation energy of argon or methane in water. But Our water model has additional interaction terms other than already define in GROMACS. *Can we add our own interaction terms in GROMACS? If yes how?* And one of my senior colleagues was telling me in past, GROMACS had no quaternion algorithm for rigid molecules. It handles rigid molecules using SHAKE/RATTLE/LINCS. If this is still the case, I am not entirely sure how we will be able to use it for our water model (CC-5spol) which has at least 25 sites. *If there is now a means of truly propagating the motion of rigid molecules without SHAKE/RATTLE/LINCS, this will be great.* I am looking forward for your positive reply. Thanks Ommair Ishaque -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.