2012/10/17 Valentina <[email protected]>: > Done, thank you. Now I am stuck with: > > Using given table CC.pot.in for CC > ################################################################################################################################ > # > # > # ERROR: > # > # potential_extrapolate.sh: please specify add potential type (--type > options) from: non-bonded bond thermforce angle dihedral # > # For details see the logfile /home/valentina/CG/inverse.log > # > # > # > ################################################################################################################################ > Terminated Something is not right. Have you tried to run the hexane ibi_bonded potential? Just in case to check your installation.
Can you send me the last 100 lines of inverse.log? Christoph > > > I am not sure where to add this. I have added like this to every > interaction: > > <bonded> > <name>CC</name> > <min>0</min> > <max>4</max> > <step>0.01</step> > > <inverse> > <target>CC.dist.tgt</target> > <do_potential>1 0 0 0 </do_potential> > > <post_update>scale</post_update> > <post_update_options> > <scale>0.1</scale> > </post_update_options> > > <post_update>pressure</post_update> > <post_update_options> > <pressure> > <type>simple</type> > <do> 1 0 0 0</do> > <simple> > <scale>0.0001</scale> > </simple> > </pressure> > </post_update_options> > > <post_update_options> > <extrapolate> --type bond </extrapolate> > </post_update_options> > > <post_add></post_add> > <gromacs> > <table>table_b1.xvg</table> > </gromacs> > </inverse> > </bonded> > > But it doesn't seem to pick up the input. > > Also the programm asked me to provide CC.pot.in > I was not sure what is this potential, so I provided CC-bond.pot.ib (the > output from csg_boltzmann) - is this right? > > Thank you very much, > V > > > > > > On Friday, September 28, 2012 2:07:44 PM UTC+1, Valentina wrote: >> >> Hello! >> >> I am a little confused here. >> >> I have read somewhere that Votca 1.3 (? I thought latest version is 1.2.3) >> supports IBI for bonded - is this right? >> >> If so, how do I implement it? I have attatched my settings file (saved in >> .odt,but used as .xml on the machine). This doesn't seem to do more then >> fitting the nonbonded C-C potential. Am I missing something? >> >> Many thanks! >> Valentina > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To view this discussion on the web visit > https://groups.google.com/d/msg/votca/-/uahanZ2h6ccJ. > > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
