Dear Votca users, I am trying to understand the statement of "VOTCA cannot make multiple molecules into one".
I have three type molecules in my system. Therefore, there is one topol.top and three itp files in order to account for the topologies of my system. If I would like to use csg_inverse, do I need to combine three itp files into topol.top file? Furthermore, I got an error message during the csg_inverse run. ERROR critical: 'gmx grompp -n index.ndx -f grompp.mdp -p topol.top -o topol.tpr -c conf.gro' failed I have a setting.xml, topol.top, three itp files, table.xvg, table_a1.xvg, table_b1.xvg, grompp.mdp, conf.gro, index.ndx files. I mainly referred to Hexane ibi tutorial. My system was built for arbitrary engineering polymer system. I created molecules and manually set topologies in oplsaa.ff. csg_map and csg_boltzmann have worked fine so far. However, for ibi, specifically csg_inverse, it does not work. Would you give any advise for me? -- Best regards, Changwoon Jang, -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
