Consistent force field calculation of conformations of spiro compounds

1985 ◽  
Vol 121 ◽  
pp. 233-246 ◽  
Author(s):  
Kjeld Rasmussen ◽  
Camillo Tosi
Keyword(s):  
Force Field ◽  
Spiro Compounds ◽  
Field Calculation ◽  
Force Field Calculation ◽  
Consistent Force Field

Force Field Calculation with a Top Desk Calculator

1981 ◽  
Vol 36 (4) ◽  
pp. 369-372
Author(s):  
Jafar H. Ali ◽  
Muthanna Shanshal
Keyword(s):  
Force Field ◽  
Energy Minimization ◽  
Field Method ◽  
Field Calculation ◽  
Interaction Terms ◽  
Force Field Calculation ◽  
Desk Calculator ◽  
Newton Raphson ◽  
Raphson Method ◽  
Consistent Force Field

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

Force-field calculation and geometry of the HOOO radical

2013 ◽  
Vol 139 (9) ◽  
pp. 094301 ◽  
Author(s):  
Kohsuke Suma ◽  
Yoshihiro Sumiyoshi ◽  
Yasuki Endo
Keyword(s):  
Force Field ◽  
Field Calculation ◽  
Force Field Calculation

Force field calculation for inplane vibrations of ethylene usingcndo/Force method

Pramana ◽  
1982 ◽  
Vol 19 (4) ◽  
pp. 413-420 ◽  
Author(s):  
A Jothi ◽  
G Shanmugam ◽  
A Annamalai ◽  
Surjit Singh
Keyword(s):  
Force Field ◽  
Field Calculation ◽  
Force Method ◽  
Force Field Calculation

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

2019 ◽  
Author(s):  
Yasuharu Okamoto
Keyword(s):  
Neural Network ◽  
Force Field ◽  
Data Driven ◽  
High Dimensional ◽  
Field Calculation ◽  
Force Field Calculations ◽  
Quantitative Accuracy ◽  
Force Field Calculation ◽  
Data Driven Approach ◽  
Dynamics Simulations

<p>High dimensional neural network potential (HDNNP) is interested as an alternative to classical force field calculations by data-driven approach. HDNNP has an advantage over classical force field calculation, such as being able to handle chemical reactions, but there are many points yet to be understood with respect to the chemical transferability in particular for non-organic compounds. In this paper, we focused on Au<sub>13</sub><sup>+</sup> and Au<sub>11</sub><sup>+</sup> clusters and showed that the energy of clusters of different sizes can be predicted by HDNNP with semi-quantitative accuracy.</p>

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