What is ReaxFF force field?
ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. To be able to deal with bond breaking and formation whilst having only 1 single atom type for each element, ReaxFF is a fairly complex force field with many parameters.
How ReaxFF works?
The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations.
What is polarizable force field?
Standard force fields used in biomolecular computing describe electrostatic interactions in terms of fixed, usually atom-centered, charges. First introduced more than 20 years ago, polarizable force fields seek to account for appropriate variations in charge distribution with dielectric environment.
What is a force field in computational chemistry?
In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules.
How are force fields parameterized?
Most current force fields parameters use a fixed-charge model by which each atom is assigned one value for the atomic charge that is not affected by the local electrostatic environment. Force field parameterizations for simulations with maximum accuracy and transferability, e.g., IFF, follow a well-defined protocol.
What can molecular dynamics tell you?
Molecular dynamics can be used to explore conformational space, and is often the method of choice for large molecules such as proteins. In molecular dynamics the energy surface is explored by solving Newton’s laws of motion for the system (see 4.25 Applications of Molecular Dynamics Simulations in Drug Design).
What’s the typical size and time for MD simulation?
To ensure numerical stability, the time steps in an MD simulation must be short, typically only a few femtoseconds (10–15 s) each. Most of the events of biochemical interest—for example, functionally important structural changes in proteins—take place on timescales of nanoseconds, microseconds, or longer.
What is the biggest source of error in a KMC simulation?
The biggest source of error is not choosing properly the transitions that are expected for a given system (incomplete set of processes).
How big is the ReaxFF reactive force field method?
The ReaxFF reactive force field method is an empirical, bond-order dependent, potential that enables large scale (>> 1000 atoms), long-time (>> 1 nanosecond) fully reactive simulations on complex materials.
Who is the developer of the ReaxFF method?
The van Duin Group at Penn State is the main developer of the ReaxFF method. The ReaxFF reactive force field method is an empirical, bond-order dependent, potential that enables large scale (>> 1000 atoms), long-time (>> 1 nanosecond) fully reactive simulations on complex materials.
When was the first ReaxFF force field published?
For a good introduction to the meaning of ReaxFF parameters we advise the initial ReaxFF publication ReaxFF: A Reactive Force Field for Hydrocarbons, A.C.T. van Duin, S. Dasgupta, F. Lorant, W.A. Goddard, J. Phys. Chem. A. 2001 105 41 9396-9409.
When was the ReaxFF method first used in chemistry?
Since its initial development in 2001 for hydrocarbons [1], the ReaxFF method has been developed for a wide range of materials, including covalent, metallic, ceramic and ionic materials populating almost the entire periodic table.