Thank you for this helpful advice. It is true that the distribution of B-N contains small values after the last zero points. And after solving this problem, this error vanishes.
在2022年10月31日星期一 UTC+8 17:50:36<[email protected]> 写道： > 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/c7759e56-a33c-46c9-a44b-c9d915c09f4dn%40googlegroups.com.
