> Hi everyone, > I had a .pdb file that was drug_enzyme complex. Drug was GOL(Glycerol) and I > wrote topology file by >hand but now when I run grompp command I have this > error:Fatal error:Syntax error - File ffoplsaabon.itp, >line 4Last line > read:'[ bondtypes ]'Invalid order for directive bondtypes > and I don't know how can I do this? > Thank you
I suppose you have too many "$include" in your topol.top. Normally if everything was done by hand, you do not need [bondtypes] but only [bonds] to run grompp successfully. Note, this is true if you have the complete entries (!) (with constants) for bonds, angles, etc in your topology. Good luck. Dr. Vitaly Chaban -- 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/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/mailing_lists/users.php
