Dear Gmx-users, I have ions.itp file for polarized Na+ and Cl- as follows:
; Sodium, Na+ [ moleculetype ] ; molname nrexcl Na+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Nac 1 Na+ Nac1 1 +0.312403 2 Nas 1 Na+ Nas1 1 +0.687597 [ polarization ] ; See notes above. alpha (nm^3) 1 2 1 0.00024 [ exclusions ] ; iatom excluded from interaction with i 1 2 2 1 ; Chloride, Cl- [ moleculetype ] ; molname nrexcl Cl- 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 CLc 1 Cl- CLc1 1 -4.457187 2 CLs 1 Cl- CLs1 1 +3.457187 [ polarization ] ; See notes above. alpha (nm^3) 1 2 1 0.00325 [ exclusions ] ; iatom excluded from interaction with i 1 2 2 1 and after running the command: *grompp -f ions.mdp -o min.tpr -c box1.g96* it appears the error: Program grompp, VERSION 4.5.5 Source code file: topio.c, line: 656 Fatal error: Syntax error - File ions.itp, line 20 Last line read: '[ exclusions ]' Invalid order for directive exclusions Please help me to deal with this issue? Thanks a lot in advance. Best regards, Cuong -- 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
