Add to ORKGA non-iterative version of the matrix method which can be easily vectorised and parallelized is presented. The original matrix method, which is conceptually identical to the familiar SHAKE algorithm, is shown to be non-iterative when incorporated with the Verlet and leap-frog integration schemes with the same constraint error order as the (local) error order of the accompanying integration schemes. The method is checked by test simulations with n-butane and the liquid crystal moleculae 5CB (4-n-pentyl-4'-cyanobiphenyl) in which its effectiveness is demonstrated.</p
In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium c...
The method of molecular dynamics (MD) is a powerful tool for the prediction and investigation of var...
We provide a review of the literature for non-equilibrium molecular dynamics ( NEMD) simulations of ...
A non-iterative version of the matrix method which can be easily vectorised and parallelized is pres...
In this article we present a new LINear Constraint Solver (LINCS) for molecular simulations with bon...
Korte beschrijving: In this thesis, all the subjects mentioned in the previous section are revised, ...
In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bo...
A notation is introduced and used to transform a conventional specification of the non-bonded force ...
A new method for the treatment of holonomic constraints in molecular dynamics simulation has been de...
A notation is introduced and used to transform a conventional specification of the non-bonded force ...
.LINCS for molecular simulations with bond constraints. The algorithm is inherently stable, as the c...
We describe a method to impose constraints in a molecular dynamics simulation. A technique developed...
In molecular dynamics simulations we can often increase the time step by imposing constraints on bon...
We provide a review of the literature for non-equilibrium molecular dynamics (NEMD) simulations of h...
A third order algorithm for brownian dynamics (BD) simulations is proposed, which is identical to th...
In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium c...
The method of molecular dynamics (MD) is a powerful tool for the prediction and investigation of var...
We provide a review of the literature for non-equilibrium molecular dynamics ( NEMD) simulations of ...
A non-iterative version of the matrix method which can be easily vectorised and parallelized is pres...
In this article we present a new LINear Constraint Solver (LINCS) for molecular simulations with bon...
Korte beschrijving: In this thesis, all the subjects mentioned in the previous section are revised, ...
In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bo...
A notation is introduced and used to transform a conventional specification of the non-bonded force ...
A new method for the treatment of holonomic constraints in molecular dynamics simulation has been de...
A notation is introduced and used to transform a conventional specification of the non-bonded force ...
.LINCS for molecular simulations with bond constraints. The algorithm is inherently stable, as the c...
We describe a method to impose constraints in a molecular dynamics simulation. A technique developed...
In molecular dynamics simulations we can often increase the time step by imposing constraints on bon...
We provide a review of the literature for non-equilibrium molecular dynamics (NEMD) simulations of h...
A third order algorithm for brownian dynamics (BD) simulations is proposed, which is identical to th...
In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium c...
The method of molecular dynamics (MD) is a powerful tool for the prediction and investigation of var...
We provide a review of the literature for non-equilibrium molecular dynamics ( NEMD) simulations of ...