Derivation of a new force field for crystal-structure prediction using global optimization: nonbonded potential parameters for hydrocarbons and alcohols

Article Abstract:

A new procedure is developed for deriving accurate nonbonded potential parameters for crystal-structure prediction which makes use of both ab initio and classical crystal calculations to obtain the best possible set of parameters for a given form of the potential. The vector Monte Carlo (VMC) procedure enables one to refine potential parameters and to evaluate limitations of the chosen form of the potential.

Usage, Optical properties, Hydrocarbons, Chemistry, Physical and theoretical, Physical chemistry, Monte Carlo method, Monte Carlo methods, Chemical properties

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Optimization of the UNRES force field by hierarchical design of the potential-energy landscape. 2. Off-lattice tests of the method with single proteins

Article Abstract:

The application of the proposed method of hierarchical optimization of the protein energy landscape to optimize the off-lattice united-residue (UNRES) force field using single training proteins is presented. Technical details of the method, including the maintenance of proper secondary structure and a method to classify structure, are described.

Proteins, Atomic properties, Potential energy

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Reply to "Comment on "crystal structure prediction by global optimization as a tool for evaluation potentials: role of the dipole moment correction term in successful prediction" by B.P. van Eijck and J. Kroon

Article Abstract:

The point of contention, namely, whether crystal structure predictions should consider a correction to the electrostatic energy of polar crystals is described. The arguments of van Eijck and Kroon in favor of eliminating this correction a priori is summarized and assessed.

Analysis, Crystal structure, Electrostatics

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