Hello all, This question may have been answered before, but I can't figure out how to search through the archives, so I apologize in advance.
I'm trying to do Cartesian space minimization and molecular dynamics on a pre-existing structure. However, my group wants to use 2 of our own energy functions: a distance constraint based energy function and another continuous function. Is there a way to write a 'module' or something that will interface with the dynamics verlet, or is included with the flags include <etc> statement? Is there some other way to do this? If I have to write my own, does anyone have any experience with adding functionality to this package they could pass on to me? Thank you very much, Rob B. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cake.cit.nih.gov/pipermail/xplor-nih/attachments/20060812/be6d3c60/attachment.html
