Download A Practical Introduction to the Simulation of Molecular by Martin J. Field PDF

By Martin J. Field

This e-book is aa-ight. it really is extra approximately easy methods to use their library for molecular simulation than it truly is approximately writing your personal from scratch. however it has a number of stable insights. total, it is a strong one for the gathering of molecular simulation books if that is your factor. :)

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Additional resources for A Practical Introduction to the Simulation of Molecular Systems

Example text

The integer in columns 7–11 denotes the serial number of the first atom in the bond and the integers in columns 12–16 and 17–21 the serial numbers of the atoms to which it is bound. Thus, in this case, there are two bonds, between the oxygen and each hydrogen. Note that in contrast to MOL format there is no way of specifying the type of covalent bond that is present. As well as the fields shown explicitly in line 6, there are extra fields in the record which can be used to specify additional covalent bonds and also hydrogen bonds and salt-bridge interactions.

Three of these are cloning, merging and pruning which, unlike summarizing, are implemented via helper functions: Function Clone Create a new instance of an object by duplicating an existing one. Usage: old new Remarks: new = Clone ( old ) is the old instance. is the new instance. Cloning creates a new copy of the old instance so that removal of either instance will not affect the other. The existing instance is unchanged. This function works with all pDynamo classes. Function MergeByAtom Create a new instance of a class by merging existing instances of the class.

Method Distance Calculate a distance given the indices of two points. Distance ( i, j ) are the indices of the points in the distance. is the instance of Coordinates3 for which the distance is to be calculated. is the value of the calculated distance in the same units as those of the coordinates (usually ångströms). 3 to analyse the structure of blocked alanine. """ from Definitions import * # . Read in a system. Summary ( ) 8 9 # . Define a table for the results. Heading ( "Bonds Found" ) 10 11 12 15 16 17 # .

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