2016-02-03 13:40 GMT-07:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > I am wondering about extrapolating non-bonded and bonded (bond and > angle) potentials from csg_inverse. > > For the bonded and non-bonded potentials obtained from Iterative > Boltzmann Inversion, they do not have poorly-sampled regions in > table_XXX.xvg files. Those non bonded potentials and forces are smooth and > look similar to Lennard Jones potential curve. Those bonded potential are > also smooth and U shapes. But the forces are look ugly in the side of the > minimum. To clarify the *.xvg are the extrapolated and smoothed version of the potentials. For the rough version, have look at *.pot.new
> > Questions? > > 1. If there are no poorly-sampled regions in both bonded and non-bonded > potentials from csg_inverse, can I just use those potentials for CG > simulations? Yes! An iteration step is already a short CG simulation. > > 2. Do I need to resample and extrapolate bonded FORCES if those have > poorly-sampled regions? You can always fit the potential with a smooth function or increase the step value to make potentials and hence forces smoother, but as in 1.) if it runs you should be fine. Christoph > > Thank you very much for your advice. > > 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 [email protected]. > To post to this group, send email to [email protected]. > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
