By Svetozar R Niketic

During this bankruptcy ve shall speak about the calculation of capability 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 power strength or the conforaational, steric, pressure or intraaolecular strength. he conformational strength of a aolecule should 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 such as the reliable equilibrium conforaations of a aolecule in vacuo, Deglecting interaolecular interactions. he targeted fora of Y is. after all, unknown. We imagine that it may be certainly approximated via a sua of alternative different types of power contri hutions: , = Y ., +, +, ., be. nb e he teras signify cODtributions to the whole aolecular strength power, because 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 additional.

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Extra resources for The Consistent Force Field: A Documentation

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Are of maximnm si~e with respect to the cnrrent use dimensions of the present version of the prograaaes. As a conseqnence, there are certain limitations in the of the linear notation, which are reflected in the total characters in the input foraula «300), the nnaher of number chain of atoms «30), and the naaher of chains «20). ~or the same reasons the other parts of the programaing scaled to treat up to 80 bonds, 160 valence angles, system 220 are torsional angles and 1200 non-bonded exclusions per molecule.

Furthermore, the geometrical meaning of extended to c,ases where it is necessary octahedral and square planar structure bis-(tidentate) octabedral the metal or symbols to distinguish between chelates· Rand cis For 5 is between and trans example, bis-(bidentate) structure coded with R (or 5) in front of the a metal atom symbol: (RlI( ••••••• ) ( ••••••• » is interpreted by the programme as a structure with cis-octahedral geometry and chirality corresponding to ~ lor~), whereas the same line formula without the chirality symbol: (ll ( ••••••• ) C••••••• » is interpreted as a trans-oct'ahedral or square planar structure.

By Unambiguous mapping of any tree into a linear representation is always possible. 2). be All represented by monocyclic and aost polycyclic molecular structures yield planar graphs, which are graPhs tbat can be drawn on surfaces, and in which no two of their lines intersect. 3). The missing called chords. 1 Ethane and its plerogram representation e h 7 6 9 as a connected acyclic graph (tree). Graph elements at b t c, d' e, f, g and hare nodes (vertices) corresponding to atoms, and elements 1, 2, 3, q, 5, 6 and 7 are lines (edges) corresponding to bonds of a molecule.

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