yuxiangwang321 / DensityCalculator

Related projects ⓘ

Alternatives and complementary repositories for DensityCalculator

• Iourarum / GOPY
  ☆24Updated last year
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆35Updated last year
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆35Updated 3 weeks ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆68Updated 11 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆51Updated 2 months ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆14Updated last year
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆11Updated 2 years ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• mtap-research / PACMAN-charge
  ☆14Updated last month
• simongravelle / gromacs-input-files
  GROMACS input files
  ☆15Updated last year
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆51Updated 5 years ago
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆11Updated 2 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆32Updated 3 years ago
• velocirobbie / make-graphitics
  ☆39Updated 4 years ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆19Updated last year
• mz8879813 / LammpsPostprocessing
  Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data
  ☆12Updated 5 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆46Updated 2 months ago
• simongravelle / pyplot-perso
  Personal functions for making Pyplot Python figures
  ☆10Updated last month
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆14Updated 3 years ago
• Isra3l / ligpargen
  ☆59Updated 3 weeks ago
• aruth2 / GOMonteCarlo
  This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains
  ☆9Updated 7 years ago
• Ngtungfei / Graphene-Oxide-Generator
  A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)
  ☆10Updated 6 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 5 months ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆31Updated last year
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆20Updated 2 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆43Updated 2 years ago
• tobacco-mofs / tobacco_3.0
  ☆48Updated 3 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆37Updated this week
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆15Updated last year
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year