On Tue, Aug 14, 2018 at 3:04 AM, <[email protected]> wrote: > Hello, > > I am trying to obtain the coarse-grained non-bonded potentials for a > dodecane model of type ABBA with LAMMPS. I am no sure what I am doing wrong > since the RDFs seem to tend to converge to the target functions, and after > some steps they completely diverge. I tried smoothing the potentials, and > other tricks (averaging , scaling, pressure corrections, etc) but I am not > sure what I am doing wrong. > > I attach the RDFs functions for a number of steps, and the votca files I am > using. I hope you can give me any hint to continue. What version of VOTCA are you using? (Run "csg_call --version")
The "step_000/A-A.dist.tgt" in your plot, doesn't seem to be the same as you send around. Why is the one in the plot, so rough? Also, there are a bunch of files missing to test your system, so I cannot check. nut I would certainly start with harmonic potentials for the bonds. And if you are doing IBI on the non-bonded interactions only, you don't need a mapping file. Plus the pressure correction block should be somewhere inside an interaction block, but again make it simple and start without pressure correction. Christoph > > Kind regards and thank you in advance. > > -- > 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.
