Dear gmx users, I prepared a topology using Open Forcefiled for my system. To make GROMACS able to recognize the water molecules and the ions to be added, I need to include itp files (such as tip3p.itp, spc.itp, ions.itp, etc.) in my topology file (.top file). I was planning to use GROMOS54a7 with TIP3P water model, so I add the following lines to my topology file:
; Include water topology #include "gromos54a7.ff/tip3p.itp" In gromos54a7.ff, there is indeed a tip3p.itp file. However, getting the error of " Atomtype OWT3 not found", I later found that OWT3 was not defined in ffnonbonded.itp. I also tried pdb2gmx command using other system and chose gromos54a7 force field, but there is no option for selecting TIP3P water model. Therefore, I wonder if TIP3P water model is actually not available in GROMOS54a7 force field even if there is a tip3p.itp in gromos54a7.ff. I might just use SPC water model instead, but I want to make sure that my understanding is correct. Thank you! Best, Wei-Tse -- 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.
