Results 141 to 150 of about 8,369 (238)

On the coupling of a commercial finite element package with lammps for multiscale modeling of materials

, 2017
On the coupling of a commercial finite element package with lammps for multiscale modeling of ...
Silani, Mohammad (Dr.), Arnold, Daniel, Ziaei-Rad, S., Rabczuk, Timon, Talebi, Hossein   +4 more
core  

lmp2gro: A Python Tool for Converting LAMMPS Data Files into GROMACS Topologies. [PDF]

J Chem Inf Model
Moni Pereira A, da Silva Martins J, Albuquerque M, Costa LT.   +3 more
europepmc   +1 more source

MDTransport: A Modular, Open-Source, Extensible Python Tool for Computing Transport Properties from GROMACS and LAMMPS Simulations. [PDF]

J Chem Inf Model
Verma AK, Thorat AS, Shah JK.
europepmc   +1 more source

Effects of Particle Size and Oxide Shell Thickness on the Oxidation Characteristics of Core-Shell Aluminum Nanoparticles Using Molecular Dynamics Simulation. [PDF]

Nanomaterials (Basel)
He S, Zhou Z, Zhang N, Chai L, Liu Q, Li K, Guo B, Ma L, Cheng X.   +8 more
europepmc   +1 more source

Accelerating molecular dynamics simulations using fast Ewald summation with prolates. [PDF]

Nat Commun
Liang J, Lu L, Barnett A, Greengard L, Jiang S.   +4 more
europepmc   +1 more source

CASPULE: A computational tool to study sticker spacer polymer condensates. [PDF]

PLoS Comput Biol
Chattaraj A, Kanovich DS, Ranganathan S, Shakhnovich EI.   +3 more
europepmc   +1 more source

Interfacial Confinement Enables Dual Hosting of Sulfur Mustard and Mustard Sulfoxide in NU-1000. [PDF]

Langmuir
McCormick FS, Huang L.
europepmc   +1 more source

OBMD library for LAMMPS

OBMD library with plugin for LAMMPS (including user guide, programmer’s manual, architectural document)
openaire   +1 more source

Data-Efficient and Fast Machine Learning Molecular Dynamics through Integrated Active Learning and Knowledge Distillation. [PDF]

J Chem Theory Comput
Lian X, Pasquarello A.
europepmc   +1 more source

Active textiles move in confined areas. [PDF]

Sci Adv
Vaara M, Silva PES, Vapaavuori J.
europepmc   +1 more source