| 3:06:55 AM PST - Thu, Mar 7th 2013 |
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Yes, it really has narrowly selected functionality so that Ascalaph is a molecular mechanics program. Interface with NWChem it serves mainly for partial charges determinations. However, I would like to make it useful for quantum chemists too. From my viewpoint Ascalaph is a convenient editor of initial models. Whether this is the case with the viewpoint of quantum chemists? What are the missing functions?
Quote:Bert Mar 5th 10:29 amDon't know much about Ascalaph, it seems to have some select functionality. It really depends what you need to visualize. NWChem can generate cube files that can be read by many visualization codes. VMD can read trajectories...
Bert |