W dniu środa, 26 czerwca 2013 17:05:16 UTC+1 użytkownik Christoph Junghans napisał: > > 2013/6/26 <[email protected] <javascript:>>: > > Dear Gromacs Users, > > > > I want to run IBI to get nonbonded parameters with bonded tabulated > > potentials (table_a0.xvg etc). How can I set up the command so Votca > will > > mdrun gromacs with tables? > Have look at the mdp file of the hexane example: > < > https://code.google.com/p/votca/source/browse/hexane/ibi/topol.top?repo=csg-tutorials> > > > > Block > [ bonds ] > ; ai aj funct c0 c1 c2 c3 > 1 2 8 1 1.0 > 2 3 8 1 1.0 > 1st/2nd column atomnr. > 3rd column = 8 = use tables > 4th column = scale parameter for the table > > Christoph >
Thank you... but I mean the command: mdrun -s topo.tpr -tablea table_a0.xvg etc. Do I have any influence on this command? Steven > > > > > Steven > > > > -- > > 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] <javascript:>. > > To post to this group, send email to [email protected]<javascript:>. > > > Visit this group at http://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/groups/opt_out. > > > > > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- 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/groups/opt_out.
