Most likely the distribution B-N.dist.tgt contains some noise at the onset. In other words: The RDF starts with zeros for small r, then there are one or two values larger than 1e-10, then one or more values below 1e-10, and then the numbers go up to the first peak. If I remember correctly, the algorithm in the Perl script goes from small to large distances, taking the first value above 1e-10 as start and the next value below 1e-10 as end of the distribution. Three things you can do:
1. sample longer to make noise disappear 2. define min in the settings.xml to exclude the noise 3. smooth out the noise manually We have an upcoming publication in JCTC that has a more systematic approach to this problem. Cheers, Marvin -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/e3ffdab3-4028-4c2a-b58f-5955ca08f026n%40googlegroups.com.
