I appreciate Christoph Now votca runs smoothly. All the best!!!
Sacha On Jul 4, 11:19 am, Christoph Junghans <[email protected]> wrote: > Hi Sacha, > > see the cg hexane > <http://code.google.com/p/votca/source/browse/hexane/ibi/topol.top?rep...> > or cg spc/e > <http://code.google.com/p/votca/source/browse/spce/ibi/topol.top?repo=...> > topology as an example. > > Before I execute csg_inverse, I normally do a sanity check by run > grompp in the IBI main directory. > It should give no error message. Then I execute mdrun, which should > fail with an error like > "table_CG_CG.xvg not found". The missing table will later be generated by > VOTCA, > see the gromacs.table option inside interaction block of your xml setting > file. > > Remember that the common table "table.xvg" needs to be generated > somehow and added to the filelist by you. > > Cheers, > > Christoph > > 2011/7/4 Sacha Mould <[email protected]>: > > > > > > > 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 athttp://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 > > athttp://groups.google.com/group/votca?hl=en. > > -- > Dr. Christoph Junghans > Votca Core Developer > > Web:http://www.votca.org -- 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.
