Speaking of sd, would the results be affected a lot on using md integrator with V-rescale as the thermostat?
-Pallavi Banerjee On Wednesday, October 28, 2015 at 12:25:34 AM UTC+5:30, Pallavi Banerjee wrote: > > Hello users, > > I intend to do IBI for both bonded and non-bonded interactions. Mine is a > two-component system, hence I have two mapping files, one for the polymer > and the other for water. In the hexane ibi-bonded tutorial, only one > mapping file has been provided in the settings.xml since the system is just > hexane. > > Below is a segment of the settings.xml. How do I include the two mapping > files in the '<map>hexane_cg.xml</map> , section? > > <equi_time>10</equi_time> > <!-- grid for table*.xvg !--> > <table_bins>0.002</table_bins> > <!-- cut the potential at this value (gromacs bug) --> > <pot_max>1000000</pot_max> > <!-- extend the tables to this value --> > <table_end>2.5</table_end> > </gromacs> > <map>hexane_cg.xml</map> > <!-- these files are copied for each new run --> > <filelist>grompp.mdp topol.top table.xvg index.ndx</filelist> > <!-- do so many iterations --> > <iterations_max>500</iterations_max> > > Many Thanks. > > -Pallavi Banerjee > -- 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
