Alternatives and similar repositories for conda

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

• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆20Updated 3 years ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆17Updated 4 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated 3 weeks ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 4 months ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆36Updated 7 years ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆15Updated 3 years ago
• velocirobbie / make-graphitics
  ☆46Updated 5 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆23Updated 2 weeks ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆23Updated 3 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆41Updated 5 years ago
• Iourarum / GOPY
  ☆30Updated 3 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆23Updated 3 years ago
• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆19Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last month
• z-gong / mstk
  Molecular simulation toolkit
  ☆19Updated 4 months ago
• tommason14 / modified_polymatic
  ☆18Updated 3 years ago
• WilmerLab / mofun
  ☆25Updated 2 years ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆19Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆56Updated 3 weeks ago
• JelfsMaterialsGroup / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated 4 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆17Updated 3 years ago
• gitesei / willard-chandler
  Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …
  ☆12Updated 6 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆61Updated 4 months ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆23Updated 3 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆19Updated 8 years ago