Hi there, I was doing structure refinement and noticed that the IMPR energy is quite strange for different structures in the emsemble. I calculated 20 structures and 7 of them has IMPR energy less than 120 and 13 of them around 1500, a difference of one order. In the later case, the IMPR energy dominate the total energy.
Any one have any idea how this arise and how to fix it? thanks Nimira -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cake.cit.nih.gov/pipermail/xplor-nih/attachments/20060404/82722204/attachment.html
