Hello, dear Avogadro community! I use Avogadro since a few years, so I'd like not to change it. But at the moment I have to model my systems using some simple MM, even maybe sort of Lennard-Jones-potential code (adsoption by non-polar functional groups on porous coordination polymers) due to large size of them. I tried to apply Avogadro to this problem, as it is free and implements UFF potential. But at the moment I tried to constraint some internal coordinates and found that maximum distance between atoms to be constrained is 5.0 A. Are there any reasons for this limitation and are there any ways to bypass it? In fact I try to simulate some sort of surface scans directing a substrate molecule along the directions of interest --- maybe there are more appropriate ways to do this that I've missed?
Thanks in advance! Anton S. Lytvynenko, L. V. Pisarzhevskii Institute of Physical Chemistry of the National Academy of Sciences of the Ukraine. ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
