On Thu, Apr 11, 2013 at 1:56 AM, Ahmet yıldırım <ahmedo...@gmail.com> wrote:
> Dear users, > > I am trying MD simulation of tip5p water model. I am getting Fatal > Error:Atomtype LP1 not found. > There isnt LP in atomtypes.atp file. Which one corresponds to LP1 and LP2 > atoms in atomtypes.atp file? > (I am using Gromacs 4.5.5) > > > usr/share/gromacs/top/gmx.ff/tip5p.itp > ... > [ atoms ] > ; id at type res nr residu name at name cg nr charge > 1 OW 1 SOL OW 1 0 > 2 HW1 1 SOL HW1 1 > 0.241 > 3 HW2 1 SOL HW2 1 0.241 > 4 LP1 1 SOL LP1 1 -0.241 > 5 LP2 1 SOL LP2 1 -0.241 > .... > > It looks like someone has erroneously modified your files. The TIP5P model should not be included in gmx.ff (Gromos force fields should be used with SPC), and the atom type for both LP1 and LP2 should be MW. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://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