wesbarnett / libgmxfort

Related projects ⓘ

Alternatives and complementary repositories for libgmxfort

• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆85Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆80Updated this week
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆36Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆55Updated 5 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 8 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆54Updated this week
• libmbd / libmbd
  Many-body dispersion library
  ☆52Updated last month
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆10Updated 3 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆40Updated 2 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 4 months ago
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 6 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆52Updated last year
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆77Updated 2 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 2 months ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆39Updated 5 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated last week
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆23Updated last year
• erikkjellgren / SlowQuant
  ☆39Updated this week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆21Updated 5 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆48Updated 3 weeks ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆20Updated 2 months ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆76Updated last week
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• tblite / tblite
  Light-weight tight-binding framework
  ☆96Updated this week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆81Updated 2 weeks ago
• filippolipparini / ddPCM
  A fast domain decomposition based implementation of the COSMO solvation model
  ☆16Updated 4 years ago
• aoterodelaroza / postg
  Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.
  ☆17Updated last month