Hello Lisa-- > > One issue we are having is that the energy summaries are not printing with > the structures and the violation analysis is not working. Is this something > to do with using the atcun.par file? It doesn't seem to be related to using > the prePot and the script without the ATCUN additions does print the energy > and violation summaries as expected. >
I'm not sure what's going on. Could you please send the bottom of one of your log files? btw, I'm not certain you want to AvePot-ize your PREPot: don't you want your PREs to be ensemble-averaged? best regards-- Charles _______________________________________________ Xplor-nih mailing list Xplor-nih@dcb.cit.nih.gov https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
