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. 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.
A-A.dist.tgt
Description: Binary data
A-B.dist.tgt
Description: Binary data
B-B.dist.tgt
Description: Binary data
dodecane.in
Description: Binary data
dodecane_cg.xml
Description: XML document
settings.xml
Description: XML document
topol.xml
Description: XML document
