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Dear all I would like to do some simulation with the TIP4p water model with the ffG53a6 (Gromos96) force field. In TIP4p.itp it states to use the OWT4 atom for the oxygen and the IW for the charged atom (4 site water model), but these two atoms are not listed in the ffG53a6nb.itp and ffG53a6bon.itp files. This means that GROMACS can not find these atoms and how to calculate LJ and bonded forces with these atoms... Have I overseen something or are they suddenly lost from the gromos itp's in GROMACS?? The OW atom in the itp's are for the SPC/E water model - so they are not use able for TIP4p (different LJ parameters) Best regard! Rasmus --
PhD student at "Center for Energy Resources Engineering" (CERE-DTU) Department of Chemical and Biochemical Engineering, Building 229 Technical University of Denmark - DTU DK - 2800 Lyngby, Denmark Email: [email protected] |
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