Hello, I am trying to get the csg-map step to work for the hexane example, but using LAMMPS for the atomistic trajectory. I've successfully gotten it to work for the SPC/E water example
I am trying to run with csg_stat --top topol.xml --trj hexane.nvt.dump --cg hexane.xml --options settings.xml where hexane.nvt.dump is the LAMMPS Dump file The other files, topol.xml, hexane.xml and settings.xml are attached, which I've tried to adapt from the Gromacs hexane atomistic example. I am getting "attribute name not found", which I think means I must have a naming mismatch in the files, but I'm not able to find it. Any advice? Thanks. Josh -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
hexane.xml
Description: XML document
settings.xml
Description: XML document
topol.xml
Description: XML document
