
DPGEN
 Referenced in 3 articles
[sw36442]
 potentially allow us to perform molecular dynamics simulations for large scale systems with quantum accuracy...

Quickstep
 Referenced in 3 articles
[sw26348]
 effectively used for molecular dynamics simulations. We show how derivatives of the GPW energy functional...

COOL
 Referenced in 3 articles
[sw06047]
 code for Dynamic Monte Carlo Simulation of molecular dynamics COOL is a program to simulate...

nMoldyn
 Referenced in 2 articles
[sw07359]
 neutron scattering oriented analysis of molecular dynamics simulations We present a new implementation ... decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun ... powerful feature that allows to relate simulation results to theoretical studies. © 2003 Wiley Periodicals...

OpenAtom
 Referenced in 2 articles
[sw22267]
 scalable and portable parallel application for molecular dynamics simulations at the quantum level...

sdetorus
 Referenced in 2 articles
[sw20248]
 density of the wrapped normal process. A simulation study compares, in dimensions ... 1GB1 protein during a molecular dynamics simulation. The software package sdetorus implements the estimation methods...

Cormorant
 Referenced in 2 articles
[sw42205]
 potential energy surfaces for use in Molecular Dynamics simulations, and learning ground state properties ... Cormorant significantly outperforms competing algorithms in learning molecular Potential Energy Surfaces from conformational geometries...

iMembrane
 Referenced in 2 articles
[sw17379]
 projects the results of coarsegrained molecular dynamics simulations onto any membrane protein structure...

DL_ANALYSER
 Referenced in 1 article
[sw37768]
 universal atom typing scheme for molecular simulations, DANAI contains the expression of atomic species ... analysis software program for DL_POLY molecular dynamics simulation software. By making references ... molecular dynamics simulations of pure ethanoic acid liquid, it is shown that DL_ANALYSER...

Kalypso
 Referenced in 1 article
[sw37436]
 Kalypso: a software package for molecular dynamics simulation of atomic collisions at surfaces. A suite ... programs (Kalypso) has been developed for molecular dynamics simulations of projectile collisions with metallic targets...

MDMC2
 Referenced in 1 article
[sw17668]
 parallel code for performing molecular dynamics simulations on multiply charged clusters. It is a valuable ... Monte Carlo program devoted to Monte Carlo simulations of multiply charged clusters in the NVTNVT ... conservation, can be steadily checked during the simulation. The program also provides some statistical information ... landscape explored during Monte Carlo or molecular dynamics simulations performed on multiply charged clusters...

ReaDDy
 Referenced in 4 articles
[sw17865]
 software package ReaDDy for simulation of detailed spatiotemporal mechanisms of dynamical processes in the cell ... based on reactiondiffusion dynamics with particle resolution. In contrast to other particlebased reaction ... space exclusion, molecular crowding and aggregation to be modeled. The biomolecules simulated can be represented ... scale but highly detailed molecular dynamics or Brownian dynamics simulations and largescale but little...

RedMD
 Referenced in 1 article
[sw32713]
 software package (RedMD) to perform molecular dynamics simulations and normal mode analysis of reduced models ... complexes. With RedMD one can perform molecular dynamics simulations in a microcanonical ensemble, with Berendsen...

DFTBaby
 Referenced in 1 article
[sw20326]
 software package for nonadiabatic molecular dynamics simulations based on longrange corrected tightbinding ... structure needed for running nonadiabatic molecular dynamics simulations at the level of chargeconsistent ... These quantities are fed into a molecular dynamics code, which integrates Newton’s equations...

TRAJELIX
 Referenced in 1 article
[sw10942]
 Geometric Characterization of Protein Helices During Molecular Dynamics Simulations. We have developed a computer program ... potentially be sampled during typical molecular dynamics simulations. This formalism has been incorporated into TRAJELIX...

RLSCODE
 Referenced in 3 articles
[sw12468]
 amorphous solids. Results of a molecular dynamics computer simulation illustrate how this method...

M.DynaMix
 Referenced in 3 articles
[sw09596]
 simulation package for arbitrary molecular mixtures. A general purpose, scalable parallel molecular dynamics package ... allows use of most types of conventional molecularmechanical force fields and contains a variety ... ordered systems. Besides an NVE ensemble, the simulations can also be carried out in either ... generated by maintaining anisotropic pressures. The simulation cell can be either cubic, rectangular, hexagonal...

azTotMD
 Referenced in 1 article
[sw28390]
 classical and nonconstant force field molecular dynamics simulation. Nonconstant force field molecular dynamics ... bond breaking/forming. azTotMD can be used for simulation of polaron hopping conductivity, kinetics of redox...

MACI
 Referenced in 3 articles
[sw13294]
 parallel multiscale simulation toolbox for coupling molecular dynamics and finite elements. It is the ultimate ... provide computational tools that allow to simulation physical processes with the accuracy of microscale ... simulation tool {sc Maci} which has been designed for efficient coupling between molecular dynamics...

MOIL
 Referenced in 2 articles
[sw35737]
 package of computer programs for molecular dynamics simulationsMOILis described. A flexible data structure...