VMD-L Mailing List

From: Valeria Molinero (valeria.molinero_at_utah.edu)
Date: Tue Jul 22 2008 - 16:23:04 CDT

Hello,

I am trying to compute the radial distribution function for a big
system (more than 100,000 particles, typically 0.25 million)
and found that the calculation proceeds but the result is definitely
wrong: the g(r) does not go to 1 at long distances but
to a negative number.

Is this a bug or a memory issue that can be fixed in some way?

I appreciate your help,
Vale

ps: where can I find the algorithm that vmd uses to compute the rdf?
it is much faster than my naive implementations.