Force Field Calculation with a Top Desk Calculator
Keyword(s):
A modified “Consistent Force Field ” method is described in which the energy minimization is carried out according to the Murtagh-Sargent method rather than the Newton-Raphson method and the number of non-bonded interactions is reduced to interactions between atoms separated by three bonds at the most. The smaller number of interaction terms allowed the programming of the method for a desk top calculator (HP-9810). Calculations are reported for a number of aliphatic molecules
1985 ◽
Vol 121
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pp. 233-246
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Keyword(s):
1985 ◽
Vol 22
(1-5)
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pp. 233-246
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Keyword(s):
1992 ◽
Vol 180-181
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pp. 683-686
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2013 ◽
Vol 139
(9)
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pp. 094301
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2009 ◽
Vol 73
(1)
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pp. 44-53
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Keyword(s):
1978 ◽
Vol 32a
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pp. 879-886
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2019 ◽