Hi all, i would like to know which information i need to store on my .top file in order to run inverse iterative processes using Gromacs. I've used csg_gmxtopol command to generate a coarse-grained .top file (csg_gmxtopol --top topol.xml --cg mapping.xml --out cgtopol.top), but after starting the iterative process (csg_inverse setting.xml), Gromacs through me an error:
Fatal error: Syntax error - File topol.top, line 7 Last line read: '[ atomtypes ]' Invalid order for directive atomtypes For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors I configured .top file of my system with the same sections showed on the propane tutorial, but is still giving error the same type of error. The information that i'm giving are [default] [atomtypes] [moleculetype] [atoms] [bonds] [angles] and [molecules]. I wonder if someone can help me. Thanks so much in advance. All the best, Sacha -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
