• DP-GEN

  • 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 coarse-grained 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 reaction-diffusion dynamics with particle resolution. In contrast to other particle-based 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 large-scale 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 non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding ... structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-consistent ... 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 molecular-mechanical 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 non-constant force field molecular dynamics simulation. Non-constant 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 micro-scale ... 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 simulations-MOIL-is described. A flexible data structure...