> 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 add the other specie (anion) 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. Tried to used the grompp command to minimize the energy of the > cations+anions box and got the following error: > > Fatal error: > Too many warnings (18), gmx terminated. > If you are sure all warnings are harmless, use the -maxwarn option. > > 6. Using a -maxwarn option got the following error: > > Error in user input: > Invalid command-line options > In command-line option -maxwarn > Too few (valid) values > > Does anyone knows whats is wrong with such a protocol? > > Thanks in advance. > > Ágatha > -- Gromacs Users mailing list
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