Dear GROMACS Community, I am very new with GROMACS I am trying to run a simulation of an ionic liquid (1-butyl-3-methyl-imidazolium and hexafluorophosphate) according to the following protocol:
1. Prepared the respective PDB files and added/modified the OPLS/AA force field parameters updating the atomtypes.atp, aminoacid.rtp, ffbonded.itp and ffnonbonded.itp files. 2. Used *pdb2gmx* command to create the respective .gro files, as well as, the posre.itp and topol.top files chossing OPLS/AA option without solvation. 3. Used the *insert-molecules* command to create a box filled with one specie (cation) and used the *solva**te* command to add the other specie (anion) as solvent into the same box. 4. Updated, by hand, the generated topol_box.top (pos_box.top) file including the topol.top and the posre.itp files of the other specie (anion) at the end of it. 5. I them tried to used the *grompp* command to minimize the energy of the cations+anions box and got the following error: Fatal error: Syntax error – File forcefield.itp, line 20 Last line read: ‘1 3 yes 0.5 0.5' Found a second defaut directive. Does anyone knows whats is wrong with such a protocol? Thanks in advance. Ednilsom *Prof. Dr. Ednilsom OrestesDepartamento de Ciências Exatas - Sala C19Escola de Engenharia Industrial Metalúrgica de Volta Redonda* *Universidade Federal FluminenseR. dos Trabalhadores, 420 - Vila Santa Cecília* *Volta Redonda**, Rio de Janeiro, Brasil* *CEP 27255-125* *Tel: +55-24-2107-3777* -- 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.
