Hello, I am a bit stuck here.
If I want to do IBI for bonded interactions, I will create a CG starting .gro and .top for .top I would need to feed in a tabulated potential (created by initial inversion of distibutions) in the form of table_b1.xvg so in the settings.xml I provide a target potential bonds-EC.tgt <bonded> <name>E-C</name> <min>0</min> <max>1.50</max> <step>0.01</step> <inverse> <target>bonds-EC.tgt</target> <do_potential>1 0 0</do_potential> <post_update>scale</post_update> <post_update_options> <scale>1</scale> </post_update_options> <gromacs> <table>table_b1.xvg</table> </gromacs> </inverse> </bonded> also I have files to be transferred, where I have table_b1.xvg being carried through to every new step <filelist>grompp.mdp topol.top table.xvg table_a1.xvg table_b1.xvg table_b2.xvg index.ndx</filelist> So this is where I am confused, how do I make it to update table_b1.xvg after every step? Many thanks, V -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en.