File, dynamics results

Sin ce the Molecu lar Dynamics Results window con lain ing plots is a true window, an image of it alone can be captured into the clipboard or a file using Top-level in the File/Preferences/Setiip Image dialog box. Th is captured image, in addition to shtnving the molecular dynamics plots, shows the Restart and Done buttons, etc. If you on ly want the plots, you can erase the details of the box with a paint program, such as Microsoft Windows Pain thru sh which comes with Microsoft Windows. 

As a result of dynamic simulations we obtained the dynamic trajectory file including the time dependence of the temperature, kinetic, potential and total energy and development of the decomposition process. The animation of the molecular motion during dynamic simulations enables us to visualize the time dependence of the uni-molecular decomposition process, starting from the first bond scission to the release of the nitro-groups N02. The course of dynamic trajectories, i.e. the time dependence of temperature, kinetic, potential and total energy allows us to estimate the parameters characterizing the explosives as to the sensitivity and performance. 

The 3D inspection system has a number of measuring and report utilities that enables the user to easily find, analyse and report possible indications in the test object. As an example, a moveable 2D projection view plane can be moved along e.g, the welding geometry dynamically updating the content of the 2D projection view window. Indications can be measured using any referenee co-ordinate system and the results and screen dumps can automatically be dumped in report files suited for later import into a word processing application. 

Visuahzation and analysis of structure and dynamics simulation results. Free of charge for academic use. Available for different platforms. Imports TINKER results and accepts various file formats. hitp //www.csc.ji/gopenmol/... 

Abstract A relatively small number of mammalian pheromones has been identified, in contrast to a plethora of known insect pheromones, but two remarkable Asian elephant/insect pheromonal linkages have been elucidated, namely, (Z)-7-dodecen-1-yl acetate and frontalin. In addition, behavioral bioassays have demonstrated the presence of a chemical signal in the urine of female African elephants around the time of ovulation. Our search for possible ovulatory pheromones in the headspace over female African elephant urine has revealed for the first time the presence of a number of known insect pheromones. This search has been facilitated by the use of a powerful new analytical technique, automated solid phase dynamic extraction (SPDE)/GC-MS, as well as by novel macros for enhanced and rapid comparison of multiple mass spectral data files from Agilent ChemStation . This chapter will focus on our methodologies and results, as well as on a comparison of SPDE and the more established techniques of solid phase microextraction (SPME) and stir bar sorptive extraction (SBSE). 

Compression Windows 2000 supports advanced compression options first introduced in Windows NT. NTFS files and folders can be dynamically compressed and uncompressed, often saving a great deal of space on the drive. As with Indexing, turning on Compression for a folder will result in your being prompted as to whether you want the existing files in the folder to be compressed. If you choose to do this, Windows 2000 will automatically compress the subfolders and files. If not, only new files created in the directory will be compressed. 

Fig. 4. A completed alignment request results in a summary page that provides links to the interactive visualization platform, pairwise dynamic plots, dot plots, annotation files, sequence files, and a portal to the transcription factor binding site analysis software, MultiTF.

A mueh higher burst resolution ean be obtained by reeording the photons in the FIFO or time-tag mode. The time-tag mode is deseribed under Sect. 3.6, page 43. From the time-tag data, BIFL results with a burst resolution down to the laser pulse period ean be obtained. MCS traees are available, and FCS and PCHs can be ealeulated. Beeause the full information about all photons is recorded time-tag data are extremely flexible. Conformational dynamics, rotational relaxation, and intersystem erossing ean be investigated at almost any time scale [108, 154, 155, 295, 419, 500]. However, time-tag data are also voluminous. For each photon four or six bytes are reeorded, and file sizes of a gigabyte per measurement are not unusual. 

Molecular dynamics (MD) simulations in single-file systems are additionally comphcated by the requirement that in the absence of external forces the center of mass must be preserved. This comphcation results from the fact that, as a consequence of the correlated motion in a single-file system, the shift of a particular molecule must be accompanied by shifts of other molecules in the same direction. Depending on the total amoimt of molecules under consideration, the conservation of the center of mass therefore prohibits arbitrarily large molecular shifts. The maximum mean square displacement may be shown to obey the relation [22]... 

For each reaction in the generated pathway, users can manually select the reactions to be represented by dynamic equations. InitiaUy, the GEM system would automatically search for static reactions based on monomer enzymes found in Brenda and Swiss-PROT databases. Based on the search results, the static part of the model is then generated using the hybrid dynamic/static simulation algorithm detailed below. Finally, the generated pathway model can be used for simulations in E-Ccll System. Users can then specify dynamic equations by selecting an appropriate reaction mechanism and input reaction parameters, or they can program their own set of reaction process description files. 

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