2013/12/28 xiaowu759 <[email protected]>: > Dear votcaers, > In the setting.xml file, both "step" and "table_bins" are used. I wonder > what the difference is between the two options. Could you give me some > hints, please? "step" is the step size VOTCA is using to calculate the distributions and potentials. "table_bins" is the step size VOTCA interpolates to when it converts the table to the format of the simulation program.
Usually you want step >> table_bins as the statistics in the bins of distributions decreased with the step size, so that an iteration step can be reasonably short. On the other hand you want to avoid to tables with big bins due to the artifacts by step-wise constant potentials. (For most simulation programs this isn't an big issue anymore as they use splines (gromacs) or interpolate linearly (espresso/++/lammps) between the points in the table nowadays.) Christoph > Best regards, > Chaofu Wu > > > > -- > View this message in context: > http://votca.966470.n3.nabble.com/difference-between-step-and-table-bins-tp4024612.html > Sent from the votca mailing list archive at Nabble.com. > > -- > 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. -- 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.
