BLUR program

There are many different molecular mechanics force fields available. Many of them were originally developed in academic laboratories to solve specific problems. For example, some were designed to handle small molecules while others were developed to deal with protein structures. Today, the original demarcation between macromolcules and small molecules has become blurred, and they now are commercially available. Initially, many molecular mechanics programs were distributed at nominal costs, but due to the lack of federal funding for most molecular mechanics... 

For casual conventional writing, the situation can be more difficult. In email messages, one finds that some writers do not use a upper-case character at the start of a sentence, or that new lines are used as sentence boundaries and no ending punctuation is found. We also come across the problem in email that the form of the headers is intended for email programs to parse and process, not for reading aloud. So the notion of sentence is blurred here. To get around this, we simply have to decide in what form we will read this information and so what form the sentences will take in these gemes. One approach is to have each line as a sentence, another is to process the header somehow into a spoken fist or otiier structure. 

The mere fact that until now there has been no demarcation of the air and space boundary does not mean that one is not necessary. There may not have been a necessity at the start of space programs because of the easy distinction between air and space law, and because there were so few nations capable of launching spacecraft. As this distinction is closing and the lines are becoming more blurred - and now that more nations have launched their own spacecraft - it is becoming a necessity that a boundary is chosen. Without it, there are many potential problems such as state jurisdiction and military capabilities, which if not dealt with now, are likely to become a major source of friction on the international stage. 

It is the opinion of the authors that in order to make implicit schemes a more viable method of searching reaction data, it is necessary to take the next step to include searches of second-order implicit schemes. A program which can accomplish this next step will blur the distinction between current reaction indexing software and traditional synthesis planning systems. Such a program can in principle dramatically increase the utility of reaction database, and could change the way chemists use reaction data software. 

On the accompanpng CD-ROM, in folder cdpdemo (PC-compatible partition) there are a few programs from the CDP Phase Vocoder suite to perform the tasks listed above CDPVOC, BLUR, GAIN, MORPH, SHUFFLE, STRETCH and VOCODE. 

The documentation for the CDPSPEC program suggests typing spec blur from help with the BLUR function. You should instead type cdpspec blur this applies for all CDPSPEC functions. 

Now that we see that we can combine partition functions for all the quantized energy systems into a total partition function, we can think of other ways to use the quantized energy formulas. There is a curious history for this approach. We can see above that gvib is an important part of the total partition function and yet for many years low-resolution infrared spectra blurred many of the 3N — 6 vibrational modes of molecules typically larger than benzene. Thus the equations for quantum thermodynamics were known before 1940 but could only be applied to cases of small molecules in the gas phase using experimental vibrational frequencies. Since about 1985, quantum chemistry programs have included the calculation of vibrational frequencies with some correction factors that now make it possible to write down the full partition function by including theoretical... 

In this context, we would like to emphasize the often blurred distinction between force field , the functional form and parameters, and the computer program used. The force field used by Weiner et al. (often called the AMBER force field ) has been implemented within the TRIPOS, DISCOVER, and MACROMODEL programs. In principle, the Cornell et al. force field, because of its simple functional form, could be implemented within all the programs mentioned above, with only minor modifications required in a few cases. On the other hand, for example, AMBER could not, without major changes, implement the MM4 force field. In our opinion, force field parameters, in contrast to the software in which they are used, must be made available in their entirety when an article using them is published, either in the article or an appendix or through the World Wide Web. A publication is not really science unless its results can be reproduced by others ... 

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