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By Svetozar R Niketic

During this bankruptcy ve shall speak about the calculation of capability strength linked vith molecular conforaations. Raving received cartesian atoaic coordinates defining conforaations. and lists of intraao- cular interactions, as defined in bankruptcy three, ve are able to calculate a volume which within the chemical literature is named the whole aolecular power power or the conforaational, steric, pressure or intraaolecular power. he conformational power of a aolecule might be expressed as a functionality, of all inner coordinates and interatoaic distances, or as a functionality of atoaic positions laid out in soae normal coordi Dates. he functionality, is meant to haye neighborhood ainiaa akin to the good equilibrium conforaations of a aolecule in vacuo, Deglecting interaolecular interactions. he unique fora of Y is. after all, unknown. We imagine that it may be definitely approximated through a sua of alternative different types of power contri hutions: , = Y ., +, +, ., be. nb e he teras characterize cODtributions to the whole aolecular capability power, as a result of bond stretching and coapression teras Vb' valence aDgle bending teras 'e' iDterDal rotational or torsional teras V, . DOD-bonded interactions 'nb and electrostatic or Couloab iDter activities 'e. If there are different intraaolecular aechanisas affecting seventy nine V, sucD as hydrogen bonding, corresponding phrases say be further.

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The Consistent Force Field: A Documentation

During this bankruptcy ve shall speak about the calculation of power power linked vith molecular conforaations. Raving received cartesian atoaic coordinates defining conforaations. and lists of intraao- cular interactions, as defined in bankruptcy three, ve are able to calculate a volume which within the chemical literature is named the entire aolecular strength strength or the conforaational, steric, pressure or intraaolecular power.

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Furthermore, for each chain (pair of parantheses) BRACK forms entry in a table showing the points of opening and closure chain, the total number of atoms and the number of chain an of the atoms in that chain as well as before that chain. 2 Programme CODER CODER performs an additional detailed analysis of the molecular topology. The principal function of this programme arrangement in which the atoms are is to connected. find The the information stored in an array of pairs of integers, each pair denoting of bonded atoms.

Distinct chain atoms. Sidechain is a chain starting on a chain atom in another chain which case the latter chain is regarded as a chain of higher There may be several levels of sidechains. in level. 1 Rules for coding line formulae (1) A line formula consists of a string of selected alfameric characters and special symbols enclosed in parantheses. 1). to The the present version of the programming system uses 12 symbols of which four eight are predetermined as sideatoms and chain atoms, and respectively, thus adding to each symbol its topological connotation.

In addition, CODER forms a correct number of a is pair tables containing information about: (1) Type numbers of all atoms. Each atom type is associated type number, which is used throughout the programmes with for a all non-numerical handling of atoms. (2) Chain atoms, each of which is characterised by five specifying the code for atom type, position in the formula, number of sideatoms, and types of sideatoms. integers degree, 57 (3) Chelate rings, if there are any. with atom list numbers of li- gating atoms.

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