2016-08-30 18:48 GMT-06:00 Chang Woon Jang <changwoonj...@gmail.com>: > Dear Votca Users, > > > I would like to know how to determine force constants for topol.top > from all tutorials. All the force constants k set 1.0. What is the criteria > for selecting the force constants? The potentials / forces in the xvg files made by VOTCA already have the right scales and hence we set the scale to 1.0 These constants are useful sometimes, imagine a case where the potentials, were iterated at T_1 and you wanted to run a simulation at T_2 and hence you have to scale all of them with (k_b*T_2)/(k_b*T1).
> > Since the force constants are already listed in tabulated table in third > column, can you just set 1.0? Yes, just set them to 1.0. Christoph > > Thank you. > > Best regards, > Changwoon Jang, > > -- > 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 https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
