Alternatives and similar repositories for libgmxcpp:

Users that are interested in libgmxcpp are comparing it to the libraries listed below

• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 7 years ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆31Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆50Updated 9 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 3 weeks ago
• insilichem / esigen
  Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
  ☆21Updated 6 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• selimsami / qforce
  ☆58Updated 2 weeks ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 3 years ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated 3 weeks ago
• whitead / ternviz
  ☆11Updated 11 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆33Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆52Updated last year
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 5 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆17Updated 5 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated this week
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 5 months ago
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year
• m3g / Packmol.jl
  The future of Packmol
  ☆31Updated this week
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 2 months ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆33Updated 2 years ago
• jvermaas / LigninBuilder
  VMD Plugin and associated scripts to build lignin structures from topological specifications
  ☆14Updated 2 years ago
• choderalab / thermopyl
  Tools for ThermoML parsing
  ☆20Updated 3 years ago