Also, have a error: # Result of 'csg_property --file /home/d47fvj/C12-BND/settings-BND.xml --path cg.non-bonded.name --short --print .' was empty #
Do I have to have cg.non-bonded. section in any case? Thank you, V On Oct 1, 11:15 pm, Valentina <valentina_erast...@yahoo.co.uk> wrote: > 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.
