Flexibility check steps

Before installing a new chain, carefully check all sprocket teeth. If the teeth are worn to a hooked shape, the sprockets should be replaced to assure full-capacity performance and satisfactory life from the new chain. Because chain drives are not as flexible as belt drives, caution must be exercised during installation. The following steps should be observed during installation ... 

The next step is a careful comparison of the experimental restraints with those from the calculahons. Such a check also includes other parameters which are not directly used in the MD calculations, but can be obtained by NMR experiments. When parts of the molecule fulfill the experiments and others do not, it is an indicahon for flexibility in the part which does not meet the experimental data. To analyze such a behavior, longer MD trajectories or time- or ensemble-averaged distance restraints can be used in the calculahons. 

Normally, the job steps for a JSA/JHA are listed in logical sequence. Some workers, however, may wish to change the sequence for one reason or another. For example, one operator may choose to check fluid levels before he or she does a general walk-around. This type of flexibility is good for worker morale and productivity. However, on the other hand, there are times when the sequence of the job steps or deviations from the job steps are critical to safe performance of the job. An example of this is that the walk-around inspection must be made and safety deficiencies corrected before the machine is put into service for the day. It would not be safe or proper to do the walk-around inspection after the machine has been put into service. 

Another exceedingly important validation step for emphatically flexible molecules is to test whether steric parameters derived by averaging the characteristics of a diverse conformational set are capable of reproducing the flexibility of species from the smdied series at the MD level. Due to the unusual behavior of the torsion angles in this class of compounds (the pronounced gauche-effect), it is necessary to generate the probability distribution of the parametrized dihedral angle C-O-C-C and the symmetric C-C-O-C in the MD simulation of diethyl ether in liquid phase in order to check the performance of the modified force field. 

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