Awesome Open Source

Programming Languages

Search results for molecular dynamics lammps

molecular-dynamics x

36 search results found

Lammps ⭐ 1,944

Public development project of the LAMMPS MD software package

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

pyiron - an integrated development environment (IDE) for computational materials science.

Moltemplate ⭐ 186

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Lammps Input Files ⭐ 181

LAMMPS inputs and data files

Colvars ⭐ 167

Collective variables module for molecular simulation and analysis programs

Tool to build force field input files for molecular simulation

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Dynaphopy ⭐ 78

Phonon anharmonicity analysis from molecular dynamics

a python package for the interfacial analysis of molecular simulations

Lammpstutorials.github.io ⭐ 65

LAMMPS tutorials for both beginners and advanced users

Python library written in C++ for calculation of local atomic structural environment

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

A Python library and command line interface for automated free energy calculations

Generating Deep Potential with Python

Examinimd ⭐ 24

Molecular dynamics proxy application based on Kokkos

Real time molecular dynamics in the browser using LAMMPS

Polymer Molecular Dynamics ⭐ 21

Perform high-throughput polymer molecular dynamics simulations with ease

Pair_allegro ⭐ 19

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

Cabanamd ⭐ 18

Molecular dynamics proxy application based on Cabana

Peggenerator ⭐ 17

Generate PEG topology for GROMACS and LAMMPS

Nmrformd ⭐ 16

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

Lindemann ⭐ 13

lindemann is a python package to calculate the Lindemann index of a lammps trajectory

Playmol is a(nother) software for building molecular models

Complexmixtures.jl ⭐ 12

Package to perform minimum-distance distribution analyses of complex solute-solvent interactions

Polymer_metal_interface ⭐ 11

Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

Python toolkit for molecular dynamics analysis

How To Lammps ⭐ 9

How-to perform LAMMPS simulations

Simphony Lammps ⭐ 8

The LAMMPS engine-wrapper for the SimPhoNy framework

Old Lammps Inputs ⭐ 7

LAMMPS tutorials for both beginners and advanced users

Lammps_tutorials_for_short_courses ⭐ 6

Required LAMMPS and MATLAB files for several molecular dynamics simulations.

Python interface for Enhanced Monte Carlo (EMC)

Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS

Mdproptools ⭐ 5

A Python package for LAMMPS analysis tools

Related Searches

Python Molecular Dynamics (230)

Jupyter Notebook Molecular Dynamics (80)

C Plus Plus Molecular Dynamics (77)

Python Lammps (39)

1-36 of 36 search results

Privacy | About | Terms | Follow Us On Twitter

Copyright 2018-2024 Awesome Open Source. All rights reserved.