Optimized GPU implementation of Merck Molecular Force Field and Universal Force Field

Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...

iterative force-field calculation and molecular dynamics of cyclooctanone

body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (i). 348 mhz 1h nmr spectra of (i) have been investigated over the temperature range of 25° to -160°c. two conformation processes affect the 1h nmr spectrum of (i). iterative force-field calculations on the conformations and conformational interconversion paths of (i) give results consisten...

Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

Reconstruction of Solar Coronal Linear Force-Free Magnetic Field

A molecular mechanics force field for lignin

A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded...